(3S,10R,13R)-13-(hydroxymethyl)-17-indol-1-yl-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C₂₇H₃₃NO₂ — CID 70958202

About (3S,10R,13R)-13-(hydroxymethyl)-17-indol-1-yl-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10R,13R)-13-(hydroxymethyl)-17-indol-1-yl-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 70958202) has the molecular formula C₂₇H₃₃NO₂ and a molecular weight of 403.57 g/mol. Its IUPAC name is (3S,10R,13R)-13-(hydroxymethyl)-17-indol-1-yl-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10R,13R)-13-(hydroxymethyl)-17-indol-1-yl-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 70958202
• Molecular Formula: C₂₇H₃₃NO₂
• Molecular Weight: 403.57 g/mol
• Exact Mass: 403.25
• IUPAC Name: (3S,10R,13R)-13-(hydroxymethyl)-17-indol-1-yl-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@H](O)CC1=CCC1C3CC=C(n4ccc5ccccc54)[C@@]3(CO)CCC12
• InChI: InChI=1S/C27H33NO2/c1-26-13-10-20(30)16-19(26)6-7-21-22(26)11-14-27(17-29)23(21)8-9-25(27)28-15-12-18-4-2-3-5-24(18)28/h2-6,9,12,15,20-23,29-30H,7-8,10-11,13-14,16-17H2,1H3/t20-,21?,22?,23?,26-,27+/m0/s1
• InChIKey: SKVAEAFNYNRMAT-QIIBKTQHSA-N
• XLogP: 5.39
• TPSA: 45.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
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 (3S,10R,13R)-13-(hydroxymethyl)-17-indol-1-yl-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10R,13R)-13-(hydroxymethyl)-17-indol-1-yl-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 70958202) is (3S,10R,13R)-13-(hydroxymethyl)-17-indol-1-yl-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,10R,13R)-13-(hydroxymethyl)-17-indol-1-yl-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CCC1C3CC=C(n4ccc5ccccc54)[C@@]3(CO)CCC12.

What is the InChIKey of (3S,10R,13R)-13-(hydroxymethyl)-17-indol-1-yl-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is SKVAEAFNYNRMAT-QIIBKTQHSA-N. The full InChI is InChI=1S/C27H33NO2/c1-26-13-10-20(30)16-19(26)6-7-21-22(26)11-14-27(17-29)23(21)8-9-25(27)28-15-12-18-4-2-3-5-24(18)28/h2-6,9,12,15,20-23,29-30H,7-8,10-11,13-14,16-17H2,1H3/t20-,21?,22?,23?,26-,27+/m0/s1.

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

(3S,10R,13R)-13-(hydroxymethyl)-17-indol-1-yl-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 403.57 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13R)-13-(hydroxymethyl)-17-indol-1-yl-10-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70958202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70958202 — identifiers, structure, computed properties (public domain)

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