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

C34H41NO2 — CID 20727974

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

(8S,11R,13S,14S,17S)-13-methyl-17-propanoyl-17-prop-1-ynyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 20727974) has the molecular formula C34H41NO2 and a molecular weight of 495.71 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-13-methyl-17-propanoyl-17-prop-1-ynyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17S)-13-methyl-17-propanoyl-17-prop-1-ynyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 20727974
• Molecular Formula: C34H41NO2
• Molecular Weight: 495.71 g/mol
• Exact Mass: 495.31
• IUPAC Name: (8S,11R,13S,14S,17S)-13-methyl-17-propanoyl-17-prop-1-ynyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC#C[C@]1(C(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C
• InChI: InChI=1S/C34H41NO2/c1-4-17-34(31(37)5-2)18-16-30-28-14-10-24-21-26(36)13-15-27(24)32(28)29(22-33(30,34)3)23-8-11-25(12-9-23)35-19-6-7-20-35/h8-9,11-12,21,28-30H,5-7,10,13-16,18-20,22H2,1-3H3/t28-,29+,30-,33-,34+/m0/s1
• InChIKey: ULBLGYVRLCQLNT-GAXVQCDJSA-N
• XLogP: 7.18
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.71
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (8S,11R,13S,14S,17S)-13-methyl-17-propanoyl-17-prop-1-ynyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 20727974) is (8S,11R,13S,14S,17S)-13-methyl-17-propanoyl-17-prop-1-ynyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (8S,11R,13S,14S,17S)-13-methyl-17-propanoyl-17-prop-1-ynyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(C(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C.

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

The InChIKey is ULBLGYVRLCQLNT-GAXVQCDJSA-N. The full InChI is InChI=1S/C34H41NO2/c1-4-17-34(31(37)5-2)18-16-30-28-14-10-24-21-26(36)13-15-27(24)32(28)29(22-33(30,34)3)23-8-11-25(12-9-23)35-19-6-7-20-35/h8-9,11-12,21,28-30H,5-7,10,13-16,18-20,22H2,1-3H3/t28-,29+,30-,33-,34+/m0/s1.

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

(8S,11R,13S,14S,17S)-13-methyl-17-propanoyl-17-prop-1-ynyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 495.71 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17S)-13-methyl-17-propanoyl-17-prop-1-ynyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 20727974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).