(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid

C47H84O3 — CID 174740870

About (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid (PubChem CID 174740870) has the molecular formula C47H84O3 and a molecular weight of 697.19 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid
• PubChem CID: 174740870
• Molecular Formula: C47H84O3
• Molecular Weight: 697.19 g/mol
• Exact Mass: 696.64
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid
• SMILES: CC=C(CCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.CCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C29H48O.C18H36O2/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3;2-17H2,1H3,(H,19,20)/t20?,23-,24-,25+,26-,27-,28-,29+;/m0./s1
• InChIKey: JKESRYLWERZJDP-FNRTTZMJSA-N
• XLogP: 14.28
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.19
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid (CID 174740870) is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid.

What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid?

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid is CC=C(CCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.CCCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid?

The InChIKey is JKESRYLWERZJDP-FNRTTZMJSA-N. The full InChI is InChI=1S/C29H48O.C18H36O2/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3;2-17H2,1H3,(H,19,20)/t20?,23-,24-,25+,26-,27-,28-,29+;/m0./s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid?

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid has a molecular weight of 697.19 g/mol, XLogP of 14.28, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;octadecanoic acid is sourced from PubChem (CID 174740870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).