(3S,10R,13S)-10-ethyl-17-[(2S)-2-hydroxy-1-(3-methylphenyl)propan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H44O2 — CID 143717290

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

(3S,10R,13S)-10-ethyl-17-[(2S)-2-hydroxy-1-(3-methylphenyl)propan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 143717290) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is (3S,10R,13S)-10-ethyl-17-[(2S)-2-hydroxy-1-(3-methylphenyl)propan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10R,13S)-10-ethyl-17-[(2S)-2-hydroxy-1-(3-methylphenyl)propan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 143717290
• Molecular Formula: C30H44O2
• Molecular Weight: 436.68 g/mol
• Exact Mass: 436.33
• IUPAC Name: (3S,10R,13S)-10-ethyl-17-[(2S)-2-hydroxy-1-(3-methylphenyl)propan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CCC2[C@@](C)(O)Cc1cccc(C)c1
• InChI: InChI=1S/C30H44O2/c1-5-30-16-13-23(31)18-22(30)9-10-24-25-11-12-27(28(25,3)15-14-26(24)30)29(4,32)19-21-8-6-7-20(2)17-21/h6-9,17,23-27,31-32H,5,10-16,18-19H2,1-4H3/t23-,24?,25?,26?,27?,28-,29-,30-/m0/s1
• InChIKey: IHMDZNFCALJWNZ-ZWFNOTAXSA-N
• XLogP: 6.62
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.68
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-10-ethyl-17-[(2S)-2-hydroxy-1-(3-methylphenyl)propan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10R,13S)-10-ethyl-17-[(2S)-2-hydroxy-1-(3-methylphenyl)propan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 143717290) is (3S,10R,13S)-10-ethyl-17-[(2S)-2-hydroxy-1-(3-methylphenyl)propan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,10R,13S)-10-ethyl-17-[(2S)-2-hydroxy-1-(3-methylphenyl)propan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CCC2[C@@](C)(O)Cc1cccc(C)c1.

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

The InChIKey is IHMDZNFCALJWNZ-ZWFNOTAXSA-N. The full InChI is InChI=1S/C30H44O2/c1-5-30-16-13-23(31)18-22(30)9-10-24-25-11-12-27(28(25,3)15-14-26(24)30)29(4,32)19-21-8-6-7-20(2)17-21/h6-9,17,23-27,31-32H,5,10-16,18-19H2,1-4H3/t23-,24?,25?,26?,27?,28-,29-,30-/m0/s1.

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

(3S,10R,13S)-10-ethyl-17-[(2S)-2-hydroxy-1-(3-methylphenyl)propan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 436.68 g/mol, XLogP of 6.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13S)-10-ethyl-17-[(2S)-2-hydroxy-1-(3-methylphenyl)propan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 143717290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).