(1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H34O3 — CID 70402825

About (1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70402825) has the molecular formula C30H34O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is (1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 70402825
• Molecular Formula: C30H34O3
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.25
• IUPAC Name: (1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@@H](c5ccc(C(=O)CC)cc5)C4=C3CC[C@@]21C
• InChI: InChI=1S/C30H34O3/c1-4-14-30(33)16-13-26-23-11-10-21-17-22(31)18-25(28(21)24(23)12-15-29(26,30)3)19-6-8-20(9-7-19)27(32)5-2/h6-9,17,23,25-26,33H,5,10-13,15-16,18H2,1-3H3/t23-,25+,26+,29+,30+/m1/s1
• InChIKey: CYTYHJKLQDAAND-NEIAQIOGSA-N
• XLogP: 5.93
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 70402825) is (1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@@H](c5ccc(C(=O)CC)cc5)C4=C3CC[C@@]21C.

What is the InChIKey of (1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is CYTYHJKLQDAAND-NEIAQIOGSA-N. The full InChI is InChI=1S/C30H34O3/c1-4-14-30(33)16-13-26-23-11-10-21-17-22(31)18-25(28(21)24(23)12-15-29(26,30)3)19-6-8-20(9-7-19)27(32)5-2/h6-9,17,23,25-26,33H,5,10-13,15-16,18H2,1-3H3/t23-,25+,26+,29+,30+/m1/s1.

What are the key properties of (1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 442.60 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70402825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).