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27832-84-4 molecular structure
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(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-yl acetate

ChemBase ID: 304262
Molecular Formular: C34H54O4
Molecular Mass: 526.79016
Monoisotopic Mass: 526.40221021
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@](CC2)(C)CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CC[C@@H](C3(C)C)OC(=O)C)C)C)(C)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)OC(=O)C)C
InChI:
InChI=1S/C34H54O4/c1-21(35)37-28-15-18-33(8)24-11-13-27-32(7,20-23(24)10-12-25(33)30(28,3)4)17-14-26-31(5,6)29(38-22(2)36)16-19-34(26,27)9/h10,24-29H,11-20H2,1-9H3/t24-,25-,26-,27-,28-,29-,32-,33+,34-/m0/s1
InChIKey:
BTPGAEAWTQOUIO-CXEBUEIGSA-N

Cite this record

CBID:304262 http://www.chembase.cn/molecule-304262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-yl acetate
IUPAC Traditional name
(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-yl acetate
Synonyms
NPD
Serratenediol diacetate
CAS Number
27832-84-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00395
Data Source Data ID Price
BioBioPha
BBP00395 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.199102  LogD (pH = 7.4) 7.199102 
Log P 7.199102  Molar Refractivity 151.8517 cm3
Polarizability 60.99655 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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PATENTS

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