(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde

C27H42O2 — CID 130413740

About (5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde

(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde (PubChem CID 130413740) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde.

Molecular Properties

• Compound Name: (5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
• PubChem CID: 130413740
• Molecular Formula: C27H42O2
• Molecular Weight: 398.63 g/mol
• Exact Mass: 398.32
• IUPAC Name: (5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
• SMILES: CC1(C)C(=O)CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(C=O)CC[C@]21C
• InChI: InChI=1S/C27H42O2/c1-23(2)20-10-14-26(5)21(24(20,3)13-11-22(23)29)9-8-18-19-7-6-12-27(19,17-28)16-15-25(18,26)4/h17-21H,6-16H2,1-5H3/t18?,19-,20?,21?,24?,25-,26?,27?/m1/s1
• InChIKey: USHKQTSHCZLWMQ-QPIYAELKSA-N
• XLogP: 6.61
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.63
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde?

The IUPAC name of (5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde (CID 130413740) is (5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde.

What is the SMILES notation for (5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde?

The canonical SMILES for (5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde is CC1(C)C(=O)CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(C=O)CC[C@]21C.

What is the InChIKey of (5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde?

The InChIKey is USHKQTSHCZLWMQ-QPIYAELKSA-N. The full InChI is InChI=1S/C27H42O2/c1-23(2)20-10-14-26(5)21(24(20,3)13-11-22(23)29)9-8-18-19-7-6-12-27(19,17-28)16-15-25(18,26)4/h17-21H,6-16H2,1-5H3/t18?,19-,20?,21?,24?,25-,26?,27?/m1/s1.

What are the key properties of (5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde?

(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde has a molecular weight of 398.63 g/mol, XLogP of 6.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde is sourced from PubChem (CID 130413740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).