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(1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-4-carbaldehyde
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ChemBase ID:
169371
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Molecular Formular:
C23H32O5
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Molecular Mass:
388.49718
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Monoisotopic Mass:
388.22497412
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SMILES and InChIs
SMILES:
c1c(c(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OCOC)C)OCOC)C=O
Canonical SMILES:
COCO[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(C=O)c(c2)OCOC
InChI:
InChI=1S/C23H32O5/c1-23-9-8-17-18(20(23)6-7-22(23)28-14-26-3)5-4-15-11-21(27-13-25-2)16(12-24)10-19(15)17/h10-12,17-18,20,22H,4-9,13-14H2,1-3H3/t17-,18+,20-,22-,23-/m0/s1
InChIKey:
PGRCGHQMTWFDPC-PAHONEIHSA-N
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Cite this record
CBID:169371 http://www.chembase.cn/molecule-169371.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-4-carbaldehyde
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IUPAC Traditional name
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(1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-4-carbaldehyde
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Synonyms
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(17β)-3,17-Bis(methoxymethoxy)estra-1,3,5(10)-triene-2-carboxaldehyde
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2-Formyl-3,17β-O-bis(methoxymethyl)estradiol
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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4.3732753
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LogD (pH = 7.4)
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4.3732753
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Log P
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4.3732753
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Molar Refractivity
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107.4282 cm3
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Polarizability
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42.105312 Å3
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Polar Surface Area
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53.99 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent