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164251564 molecular structure
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(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(azepan-1-yl)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl acetate

ChemBase ID: 195654
Molecular Formular: C43H56N2O12
Molecular Mass: 792.91094
Monoisotopic Mass: 792.38332524
SMILES and InChIs

SMILES:
C12=C(C(=O)c3c(C1=O)c(c(c1c3C(=O)[C@](O1)(O/C=C/[C@@H]([C@H]([C@H]([C@H]([C@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O)N1CCCCCC1
Canonical SMILES:
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)N1CCCCCC1
InChI:
InChI=1S/C43H56N2O12/c1-21-15-14-16-22(2)42(53)44-32-33(45-18-12-10-11-13-19-45)38(51)29-30(37(32)50)36(49)26(6)40-31(29)41(52)43(8,57-40)55-20-17-28(54-9)23(3)39(56-27(7)46)25(5)35(48)24(4)34(21)47/h14-17,20-21,23-25,28,34-35,39,47-49H,10-13,18-19H2,1-9H3,(H,44,53)/b15-14+,20-17+,22-16-/t21-,23+,24+,25-,28-,34-,35-,39+,43-/m0/s1
InChIKey:
WFJGXLFZFDOAAV-VGVYEBRPSA-N

Cite this record

CBID:195654 http://www.chembase.cn/molecule-195654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(azepan-1-yl)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl acetate
IUPAC Traditional name
(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(azepan-1-yl)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl acetate
PubChem SID
164251564
PubChem CID
16398624

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16398624 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9791017  H Acceptors 12 
H Donor LogD (pH = 5.5) 4.3416653 
LogD (pH = 7.4) 4.2425203  Log P 4.343092 
Molar Refractivity 216.1543 cm3 Polarizability 81.78173 Å3
Polar Surface Area 198.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

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PATENTS

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