8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid

C28H48O4 — CID 54248320

About 8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid

8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid (PubChem CID 54248320) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is 8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid.

Molecular Properties

• Compound Name: 8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid
• PubChem CID: 54248320
• Molecular Formula: C28H48O4
• Molecular Weight: 448.69 g/mol
• Exact Mass: 448.36
• IUPAC Name: 8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid
• SMILES: CC(CCCCCCC(=O)O)[C@H]1CCC2C3CCC4CC(O)CC[C@]4(C)C3CC(O)[C@@]21C
• InChI: InChI=1S/C28H48O4/c1-18(8-6-4-5-7-9-26(31)32)22-12-13-23-21-11-10-19-16-20(29)14-15-27(19,2)24(21)17-25(30)28(22,23)3/h18-25,29-30H,4-17H2,1-3H3,(H,31,32)/t18?,19?,20?,21?,22-,23?,24?,25?,27+,28-/m1/s1
• InChIKey: QUXJIJCYWKYCCO-XJOUULGPSA-N
• XLogP: 6.04
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.69
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid?

The IUPAC name of 8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid (CID 54248320) is 8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid.

What is the SMILES notation for 8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid?

The canonical SMILES for 8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid is CC(CCCCCCC(=O)O)[C@H]1CCC2C3CCC4CC(O)CC[C@]4(C)C3CC(O)[C@@]21C.

What is the InChIKey of 8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid?

The InChIKey is QUXJIJCYWKYCCO-XJOUULGPSA-N. The full InChI is InChI=1S/C28H48O4/c1-18(8-6-4-5-7-9-26(31)32)22-12-13-23-21-11-10-19-16-20(29)14-15-27(19,2)24(21)17-25(30)28(22,23)3/h18-25,29-30H,4-17H2,1-3H3,(H,31,32)/t18?,19?,20?,21?,22-,23?,24?,25?,27+,28-/m1/s1.

What are the key properties of 8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid?

8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid has a molecular weight of 448.69 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid is sourced from PubChem (CID 54248320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).