(4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one

C21H24O2 — CID 90681788

IUPAC(4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one
SMILESCC(=O)c1ccc2c(c1)CC[C@H]1[C@H]2CC[C@H]2CC=CC(=O)[C@@]21C
InChIInChI=1S/C21H24O2/c1-13(22)14-6-9-17-15(12-14)7-11-19-18(17)10-8-16-4-3-5-20(23)21(16,19)2/h3,5-6,9,12,16,18-19H,4,7-8,10-11H2,1-2H3/t16-,18+,19+,21+/m1/s1
InChIKeyVZBRHWDCTRSWRM-SAJDGTNDSA-N
MW308.42 g/mol
LogP4.48
Rot. Bonds1

About (4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one

(4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one (PubChem CID 90681788) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one.

Molecular Properties

Compound Name(4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one
PubChem CID90681788
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one
SMILESCC(=O)c1ccc2c(c1)CC[C@H]1[C@H]2CC[C@H]2CC=CC(=O)[C@@]21C
InChIInChI=1S/C21H24O2/c1-13(22)14-6-9-17-15(12-14)7-11-19-18(17)10-8-16-4-3-5-20(23)21(16,19)2/h3,5-6,9,12,16,18-19H,4,7-8,10-11H2,1-2H3/t16-,18+,19+,21+/m1/s1
InChIKeyVZBRHWDCTRSWRM-SAJDGTNDSA-N
XLogP4.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one?
The IUPAC name of (4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one (CID 90681788) is (4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one.
What is the SMILES notation for (4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one?
The canonical SMILES for (4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one is CC(=O)c1ccc2c(c1)CC[C@H]1[C@H]2CC[C@H]2CC=CC(=O)[C@@]21C.
What is the InChIKey of (4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one?
The InChIKey is VZBRHWDCTRSWRM-SAJDGTNDSA-N. The full InChI is InChI=1S/C21H24O2/c1-13(22)14-6-9-17-15(12-14)7-11-19-18(17)10-8-16-4-3-5-20(23)21(16,19)2/h3,5-6,9,12,16,18-19H,4,7-8,10-11H2,1-2H3/t16-,18+,19+,21+/m1/s1.
What are the key properties of (4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one?
(4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one has a molecular weight of 308.42 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,10bR,12aS)-8-acetyl-4a-methyl-1,4b,5,6,10b,11,12,12a-octahydrochrysen-4-one is sourced from PubChem (CID 90681788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).