(1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one

C30H50O2 — CID 10694519

IUPAC(1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one
SMILESCC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@]4(C)O)[C@]3(C)CC[C@@]2(C)C1
InChIInChI=1S/C30H50O2/c1-21(2)10-9-14-25(3)16-19-28(6)23-13-15-29(7)22(11-12-24(31)30(29,8)32)27(23,5)18-17-26(28,4)20-25/h10,22-23,32H,9,11-20H2,1-8H3/t22-,23-,25+,26-,27-,28+,29-,30-/m0/s1
InChIKeySLSZTYZQTXBSEG-XWWGUGFNSA-N
MW442.73 g/mol
LogP7.88
Rot. Bonds3

About (1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one

(1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one (PubChem CID 10694519) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one.

Molecular Properties

Compound Name(1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one
PubChem CID10694519
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one
SMILESCC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@]4(C)O)[C@]3(C)CC[C@@]2(C)C1
InChIInChI=1S/C30H50O2/c1-21(2)10-9-14-25(3)16-19-28(6)23-13-15-29(7)22(11-12-24(31)30(29,8)32)27(23,5)18-17-26(28,4)20-25/h10,22-23,32H,9,11-20H2,1-8H3/t22-,23-,25+,26-,27-,28+,29-,30-/m0/s1
InChIKeySLSZTYZQTXBSEG-XWWGUGFNSA-N
XLogP7.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one?
The IUPAC name of (1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one (CID 10694519) is (1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one.
What is the SMILES notation for (1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one?
The canonical SMILES for (1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one is CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@]4(C)O)[C@]3(C)CC[C@@]2(C)C1.
What is the InChIKey of (1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one?
The InChIKey is SLSZTYZQTXBSEG-XWWGUGFNSA-N. The full InChI is InChI=1S/C30H50O2/c1-21(2)10-9-14-25(3)16-19-28(6)23-13-15-29(7)22(11-12-24(31)30(29,8)32)27(23,5)18-17-26(28,4)20-25/h10,22-23,32H,9,11-20H2,1-8H3/t22-,23-,25+,26-,27-,28+,29-,30-/m0/s1.
What are the key properties of (1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one?
(1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one has a molecular weight of 442.73 g/mol, XLogP of 7.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bR,6aS,8R,10aR,10bS,12aS)-1-hydroxy-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-4,4a,5,6,7,9,10,10b,11,12-decahydro-3H-chrysen-2-one is sourced from PubChem (CID 10694519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).