(1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one

C30H50O — CID 124914307

About (1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one

(1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one (PubChem CID 124914307) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one.

Molecular Properties

• Compound Name: (1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one
• PubChem CID: 124914307
• Molecular Formula: C30H50O
• Molecular Weight: 426.73 g/mol
• Exact Mass: 426.39
• IUPAC Name: (1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one
• SMILES: CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CCC(=O)[C@H]4C)[C@@]3(C)CC[C@]2(C)C1
• InChI: InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1
• InChIKey: HXPXUNQUXCHJLL-DZBMUNJRSA-N
• XLogP: 8.77
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.73
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one?

The IUPAC name of (1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one (CID 124914307) is (1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one.

What is the SMILES notation for (1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one?

The canonical SMILES for (1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one is CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CCC(=O)[C@H]4C)[C@@]3(C)CC[C@]2(C)C1.

What is the InChIKey of (1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one?

The InChIKey is HXPXUNQUXCHJLL-DZBMUNJRSA-N. The full InChI is InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1.

What are the key properties of (1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one?

(1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one has a molecular weight of 426.73 g/mol, XLogP of 8.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one is sourced from PubChem (CID 124914307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).