(3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one

C30H48O — CID 146158285

About (3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one

(3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one (PubChem CID 146158285) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is (3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one.

Molecular Properties

• Compound Name: (3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
• PubChem CID: 146158285
• Molecular Formula: C30H48O
• Molecular Weight: 424.71 g/mol
• Exact Mass: 424.37
• IUPAC Name: (3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
• SMILES: CC(C)C1CCC2[C@]1(C)CC[C@]1(C)C3CC=C4C(CCC(=O)C4(C)C)[C@]3(C)CC[C@@]21C
• InChI: InChI=1S/C30H48O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-24H,9,11-18H2,1-8H3/t20?,22?,23?,24?,27-,28+,29+,30-/m1/s1
• InChIKey: BCQNFYWIPQQTGS-URQQADEBSA-N
• XLogP: 8.23
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.71
LogP ≤ 5	8.23
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 (3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one?

The IUPAC name of (3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one (CID 146158285) is (3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one.

What is the SMILES notation for (3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one?

The canonical SMILES for (3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one is CC(C)C1CCC2[C@]1(C)CC[C@]1(C)C3CC=C4C(CCC(=O)C4(C)C)[C@]3(C)CC[C@@]21C.

What is the InChIKey of (3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one?

The InChIKey is BCQNFYWIPQQTGS-URQQADEBSA-N. The full InChI is InChI=1S/C30H48O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-24H,9,11-18H2,1-8H3/t20?,22?,23?,24?,27-,28+,29+,30-/m1/s1.

What are the key properties of (3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one?

(3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one has a molecular weight of 424.71 g/mol, XLogP of 8.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one is sourced from PubChem (CID 146158285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).