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24730-10-7 molecular structure
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(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide; methanesulfonic acid

ChemBase ID: 134058
Molecular Formular: C36H45N5O8S
Molecular Mass: 707.8362
Monoisotopic Mass: 707.29888443
SMILES and InChIs

SMILES:
CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc1ccccc1)NC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(c[nH]4)C[C@H]2N(C1)C.CS(=O)(=O)O
Canonical SMILES:
CS(=O)(=O)O.CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)C(C)C
InChI:
InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1
InChIKey:
SPXACGZWWVIDGR-SPZWACKZSA-N

Cite this record

CBID:134058 http://www.chembase.cn/molecule-134058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide; methanesulfonic acid
IUPAC Traditional name
(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-isopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide; methanesulfonic acid
Synonyms
Dihydroergocristine methanesulfonate salt
双氢麦角汀 甲磺酸盐
CAS Number
24730-10-7
EC Number
246-434-6
MDL Number
MFCD00153792
PubChem SID
162228335
24277912
PubChem CID
444034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D155 external link Add to cart Please log in.
Data Source Data ID
PubChem 444034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.712721  H Acceptors
H Donor LogD (pH = 5.5) 1.1918672 
LogD (pH = 7.4) 2.9512193  Log P 3.8278203 
Molar Refractivity 168.28 cm3 Polarizability 66.53844 Å3
Polar Surface Area 118.21 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
H2O: soluble10 mg/mL expand Show data source
methanol: soluble22 mg/mL expand Show data source
RTECS
KE7600000 expand Show data source
UN Number
1544 expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 1544 6.1/PG 2 expand Show data source
Gene Information
human ... ADRA1A(148), ADRA1B(147), ADRA1D(146), ADRA2A(150), ADRA2B(151), ADRA2C(152), ADRB1(153), ADRB2(154), ADRB3(155), DRD1(1812), DRD2(1813), DRD3(1814), DRD4(1815), DRD5(1816), HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D155 external link
Biochem/physiol Actions
麦角生物碱。血管收缩剂;多巴胺能和肾上腺素受体部分激动剂;5-羟色胺受体拮抗剂。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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