2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one

C26H38O3 — CID 10927455

About 2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one

2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one (PubChem CID 10927455) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is 2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one
• PubChem CID: 10927455
• Molecular Formula: C26H38O3
• Molecular Weight: 398.59 g/mol
• Exact Mass: 398.28
• IUPAC Name: 2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one
• SMILES: CC1=CC(=O)C([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O1
• InChI: InChI=1S/C26H38O3/c1-15-13-23(28)24(29-15)16(2)20-7-8-21-19-6-5-17-14-18(27)9-11-25(17,3)22(19)10-12-26(20,21)4/h5,13,16,18-22,24,27H,6-12,14H2,1-4H3/t16-,18-,19-,20+,21-,22-,24?,25-,26+/m0/s1
• InChIKey: AYSSZQRXRRFJRJ-RPSDBCEWSA-N
• XLogP: 5.43
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.59
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
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 2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one?

The IUPAC name of 2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one (CID 10927455) is 2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one.

What is the SMILES notation for 2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one?

The canonical SMILES for 2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one is CC1=CC(=O)C([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O1.

What is the InChIKey of 2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one?

The InChIKey is AYSSZQRXRRFJRJ-RPSDBCEWSA-N. The full InChI is InChI=1S/C26H38O3/c1-15-13-23(28)24(29-15)16(2)20-7-8-21-19-6-5-17-14-18(27)9-11-25(17,3)22(19)10-12-26(20,21)4/h5,13,16,18-22,24,27H,6-12,14H2,1-4H3/t16-,18-,19-,20+,21-,22-,24?,25-,26+/m0/s1.

What are the key properties of 2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one?

2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one has a molecular weight of 398.59 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylfuran-3-one is sourced from PubChem (CID 10927455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).