(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol

C26H38O3 — CID 70046049

About (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol

(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol (PubChem CID 70046049) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol.

Molecular Properties

• Compound Name: (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
• PubChem CID: 70046049
• Molecular Formula: C26H38O3
• Molecular Weight: 398.59 g/mol
• Exact Mass: 398.28
• IUPAC Name: (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
• SMILES: C=CCOC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(c4ccoc4)CC[C@@]32O)C1
• InChI: InChI=1S/C26H38O3/c1-4-14-29-20-7-11-24(2)19(16-20)5-6-23-22(24)8-12-25(3)21(9-13-26(23,25)27)18-10-15-28-17-18/h4,10,15,17,19-23,27H,1,5-9,11-14,16H2,2-3H3/t19?,20?,21?,22-,23-,24+,25-,26-/m1/s1
• InChIKey: HGZWZGYDOCDTGP-OYTBPDQESA-N
• XLogP: 6.09
• TPSA: 42.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.59
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?

The IUPAC name of (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol (CID 70046049) is (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol.

What is the SMILES notation for (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?

The canonical SMILES for (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol is C=CCOC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(c4ccoc4)CC[C@@]32O)C1.

What is the InChIKey of (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?

The InChIKey is HGZWZGYDOCDTGP-OYTBPDQESA-N. The full InChI is InChI=1S/C26H38O3/c1-4-14-29-20-7-11-24(2)19(16-20)5-6-23-22(24)8-12-25(3)21(9-13-26(23,25)27)18-10-15-28-17-18/h4,10,15,17,19-23,27H,1,5-9,11-14,16H2,2-3H3/t19?,20?,21?,22-,23-,24+,25-,26-/m1/s1.

What are the key properties of (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?

(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol has a molecular weight of 398.59 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol is sourced from PubChem (CID 70046049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).