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

C30H50O — CID 25203718

IUPAC(2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol
SMILESCC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1
InChIInChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1
InChIKeyXJJAVFWIAXATMT-KNUFMLCHSA-N
MW426.73 g/mol
LogP8.48
Rot. Bonds3

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

(2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol (PubChem CID 25203718) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol.

Molecular Properties

Compound Name(2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol
PubChem CID25203718
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol
SMILESCC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1
InChIInChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1
InChIKeyXJJAVFWIAXATMT-KNUFMLCHSA-N
XLogP8.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol?
The IUPAC name of (2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol (CID 25203718) is (2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol.
What is the SMILES notation for (2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol?
The canonical SMILES for (2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol is CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1.
What is the InChIKey of (2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol?
The InChIKey is XJJAVFWIAXATMT-KNUFMLCHSA-N. The full InChI is InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1.
What are the key properties of (2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol?
(2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol has a molecular weight of 426.73 g/mol, XLogP of 8.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol is sourced from PubChem (CID 25203718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).