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

C30H52O4 — CID 130378770

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

(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-17-[(2R)-pent-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 130378770) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is (3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-17-[(2R)-pent-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

• Compound Name: (3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-17-[(2R)-pent-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• PubChem CID: 130378770
• Molecular Formula: C30H52O4
• Molecular Weight: 476.74 g/mol
• Exact Mass: 476.39
• IUPAC Name: (3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-17-[(2R)-pent-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• SMILES: C=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](CC)C4C[C@H](OCOCCOC)CCC4(C)[C@H]3CCC12C
• InChI: InChI=1S/C30H52O4/c1-7-9-20(3)23-10-11-24-27-25(13-15-29(23,24)4)30(5)14-12-21(34-19-33-17-16-32-6)18-26(30)22(8-2)28(27)31/h7,20-28,31H,1,8-19H2,2-6H3/t20-,21-,22-,23-,24+,25+,26?,27+,28-,29?,30?/m1/s1
• InChIKey: OPQNFJHIPVKJCA-HZHLVDFQSA-N
• XLogP: 6.47
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.74
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-17-[(2R)-pent-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 130378770) is (3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-17-[(2R)-pent-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

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

The canonical SMILES for (3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-17-[(2R)-pent-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is C=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](CC)C4C[C@H](OCOCCOC)CCC4(C)[C@H]3CCC12C.

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

The InChIKey is OPQNFJHIPVKJCA-HZHLVDFQSA-N. The full InChI is InChI=1S/C30H52O4/c1-7-9-20(3)23-10-11-24-27-25(13-15-29(23,24)4)30(5)14-12-21(34-19-33-17-16-32-6)18-26(30)22(8-2)28(27)31/h7,20-28,31H,1,8-19H2,2-6H3/t20-,21-,22-,23-,24+,25+,26?,27+,28-,29?,30?/m1/s1.

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

(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-17-[(2R)-pent-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 476.74 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-17-[(2R)-pent-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 130378770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).