(1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one

C32H48O2 — CID 11048893

IUPAC(1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
SMILESCc1cccc(CC[C@H]2C(=O)CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C32H48O2/c1-21-8-7-9-22(20-21)10-11-23-24(33)12-13-26-30(23,4)17-15-27-31(5)19-16-28(34)29(2,3)25(31)14-18-32(26,27)6/h7-9,20,23,25-28,34H,10-19H2,1-6H3/t23-,25-,26+,27+,28-,30+,31-,32-/m0/s1
InChIKeyYSJUMPWKHCVNTE-NLVOOORWSA-N
MW464.73 g/mol
LogP7.54
Rot. Bonds3

About (1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one

(1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one (PubChem CID 11048893) has the molecular formula C32H48O2 and a molecular weight of 464.73 g/mol. Its IUPAC name is (1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one.

Molecular Properties

Compound Name(1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
PubChem CID11048893
Molecular FormulaC32H48O2
Molecular Weight464.73 g/mol
Exact Mass464.37
IUPAC Name(1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
SMILESCc1cccc(CC[C@H]2C(=O)CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C32H48O2/c1-21-8-7-9-22(20-21)10-11-23-24(33)12-13-26-30(23,4)17-15-27-31(5)19-16-28(34)29(2,3)25(31)14-18-32(26,27)6/h7-9,20,23,25-28,34H,10-19H2,1-6H3/t23-,25-,26+,27+,28-,30+,31-,32-/m0/s1
InChIKeyYSJUMPWKHCVNTE-NLVOOORWSA-N
XLogP7.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one?
The IUPAC name of (1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one (CID 11048893) is (1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one.
What is the SMILES notation for (1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one?
The canonical SMILES for (1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one is Cc1cccc(CC[C@H]2C(=O)CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1.
What is the InChIKey of (1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one?
The InChIKey is YSJUMPWKHCVNTE-NLVOOORWSA-N. The full InChI is InChI=1S/C32H48O2/c1-21-8-7-9-22(20-21)10-11-23-24(33)12-13-26-30(23,4)17-15-27-31(5)19-16-28(34)29(2,3)25(31)14-18-32(26,27)6/h7-9,20,23,25-28,34H,10-19H2,1-6H3/t23-,25-,26+,27+,28-,30+,31-,32-/m0/s1.
What are the key properties of (1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one?
(1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one has a molecular weight of 464.73 g/mol, XLogP of 7.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one is sourced from PubChem (CID 11048893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).