[(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate

C25H38O5 — CID 45155893

IUPAC[(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate
SMILESCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC(=O)C4(C)OC(C)=O)C3CC[C@H]2C1
InChIInChI=1S/C25H38O5/c1-15(26)29-18-10-12-23(3)17(14-18)6-7-19-20(23)11-13-24(4)21(19)8-9-22(28)25(24,5)30-16(2)27/h17-21H,6-14H2,1-5H3/t17-,18?,19?,20?,21?,23?,24?,25?/m0/s1
InChIKeyVQRXERHIFBGNDD-FEXNOYJZSA-N
MW418.57 g/mol
LogP4.85
Rot. Bonds2

About [(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate

[(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate (PubChem CID 45155893) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate.

Molecular Properties

Compound Name[(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate
PubChem CID45155893
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate
SMILESCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC(=O)C4(C)OC(C)=O)C3CC[C@H]2C1
InChIInChI=1S/C25H38O5/c1-15(26)29-18-10-12-23(3)17(14-18)6-7-19-20(23)11-13-24(4)21(19)8-9-22(28)25(24,5)30-16(2)27/h17-21H,6-14H2,1-5H3/t17-,18?,19?,20?,21?,23?,24?,25?/m0/s1
InChIKeyVQRXERHIFBGNDD-FEXNOYJZSA-N
XLogP4.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate with MolForge

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Related Compounds

[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
[(3R,5S,8R,9R,10S,13R,14R,17R)-17-acetyloxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031098
[(5S,17R)-17-acetyloxy-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043762
(10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]-3-yl) acetate
CID 3613431
[(3R,5S,8S,9R,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124767862
[(5S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043881
[(3S,5R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566192
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812
[(3R,5S,8R,9S,10S,13R,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027815
[(3S,5S,8S,9R,10S,13R,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11867799
[(3S,5S,8S,9R,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915080

Frequently Asked Questions

What is the IUPAC name of [(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate?
The IUPAC name of [(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate (CID 45155893) is [(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate.
What is the SMILES notation for [(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate?
The canonical SMILES for [(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate is CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC(=O)C4(C)OC(C)=O)C3CC[C@H]2C1.
What is the InChIKey of [(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate?
The InChIKey is VQRXERHIFBGNDD-FEXNOYJZSA-N. The full InChI is InChI=1S/C25H38O5/c1-15(26)29-18-10-12-23(3)17(14-18)6-7-19-20(23)11-13-24(4)21(19)8-9-22(28)25(24,5)30-16(2)27/h17-21H,6-14H2,1-5H3/t17-,18?,19?,20?,21?,23?,24?,25?/m0/s1.
What are the key properties of [(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate?
[(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate has a molecular weight of 418.57 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate is sourced from PubChem (CID 45155893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).