(9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C30H46O2 — CID 10599167

About (9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10599167) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is (9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 10599167
• Molecular Formula: C30H46O2
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.35
• IUPAC Name: (9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@H](/C=C/[C@@H]1OC1(C)C)[C@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
• InChI: InChI=1S/C30H46O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h9-10,12,19-21,23,25H,11,13-18H2,1-8H3/b12-9+/t19-,20-,21+,23?,25+,28-,29+,30-/m1/s1
• InChIKey: NHJZKKCNKMFNLM-FNRHHYEASA-N
• XLogP: 7.53
• TPSA: 29.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.70
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 10599167) is (9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@H](/C=C/[C@@H]1OC1(C)C)[C@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.

What is the InChIKey of (9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is NHJZKKCNKMFNLM-FNRHHYEASA-N. The full InChI is InChI=1S/C30H46O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h9-10,12,19-21,23,25H,11,13-18H2,1-8H3/b12-9+/t19-,20-,21+,23?,25+,28-,29+,30-/m1/s1.

What are the key properties of (9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

(9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 438.70 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10R,13S,14S,17R)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10599167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).