(3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C30H50O3 — CID 102476180

About (3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 102476180) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 102476180
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: (3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CO[C@H]1C=C2[C@H](CC[C@H](O)C2(C)C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]3(C)[C@@H]21
• InChI: InChI=1S/C30H50O3/c1-19(10-9-15-27(2,3)32)22-14-17-30(7)26-21(13-16-29(22,30)6)20-11-12-25(31)28(4,5)23(20)18-24(26)33-8/h9,15,18-22,24-26,31-32H,10-14,16-17H2,1-8H3/b15-9+/t19-,20-,21-,22-,24+,25+,26+,29-,30+/m1/s1
• InChIKey: DJHWUSYRLNACNL-ZPFLTXRXSA-N
• XLogP: 6.54
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.73
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
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 (3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 102476180) is (3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CO[C@H]1C=C2[C@H](CC[C@H](O)C2(C)C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]3(C)[C@@H]21.

What is the InChIKey of (3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is DJHWUSYRLNACNL-ZPFLTXRXSA-N. The full InChI is InChI=1S/C30H50O3/c1-19(10-9-15-27(2,3)32)22-14-17-30(7)26-21(13-16-29(22,30)6)20-11-12-25(31)28(4,5)23(20)18-24(26)33-8/h9,15,18-22,24-26,31-32H,10-14,16-17H2,1-8H3/b15-9+/t19-,20-,21-,22-,24+,25+,26+,29-,30+/m1/s1.

What are the key properties of (3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 458.73 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 102476180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).