(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

C27H32O2 — CID 11639661

IUPAC(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESC[C@]12CC[C@@H]3c4cc(CCc5ccccc5)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O
InChIInChI=1S/C27H32O2/c1-27-15-14-21-22(24(27)8-5-9-26(27)29)13-12-19-17-25(28)20(16-23(19)21)11-10-18-6-3-2-4-7-18/h2-4,6-7,16-17,21-22,24,28H,5,8-15H2,1H3/t21-,22+,24-,27-/m0/s1
InChIKeyYQVJAQQNELEKSI-FVJFVQOASA-N
MW388.55 g/mol
LogP5.99
Rot. Bonds3

About (4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (PubChem CID 11639661) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is (4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.

Molecular Properties

Compound Name(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
PubChem CID11639661
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESC[C@]12CC[C@@H]3c4cc(CCc5ccccc5)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O
InChIInChI=1S/C27H32O2/c1-27-15-14-21-22(24(27)8-5-9-26(27)29)13-12-19-17-25(28)20(16-23(19)21)11-10-18-6-3-2-4-7-18/h2-4,6-7,16-17,21-22,24,28H,5,8-15H2,1H3/t21-,22+,24-,27-/m0/s1
InChIKeyYQVJAQQNELEKSI-FVJFVQOASA-N
XLogP5.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The IUPAC name of (4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (CID 11639661) is (4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.
What is the SMILES notation for (4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The canonical SMILES for (4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is C[C@]12CC[C@@H]3c4cc(CCc5ccccc5)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O.
What is the InChIKey of (4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The InChIKey is YQVJAQQNELEKSI-FVJFVQOASA-N. The full InChI is InChI=1S/C27H32O2/c1-27-15-14-21-22(24(27)8-5-9-26(27)29)13-12-19-17-25(28)20(16-23(19)21)11-10-18-6-3-2-4-7-18/h2-4,6-7,16-17,21-22,24,28H,5,8-15H2,1H3/t21-,22+,24-,27-/m0/s1.
What are the key properties of (4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one has a molecular weight of 388.55 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-(2-phenylethyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is sourced from PubChem (CID 11639661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).