(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

IUPAC(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
SMILESC[C@]12CC[C@H](O)CC1=CCC1C3CC=C(n4ccc5ccccc54)[C@@]3(CO)CCC12
InChIInChI=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
InChIKeySKVAEAFNYNRMAT-QIIBKTQHSA-N
MW403.57 g/mol
LogP5.39
Rot. Bonds2

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 CID70958202
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
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
SMILESC[C@]12CC[C@H](O)CC1=CCC1C3CC=C(n4ccc5ccccc54)[C@@]3(CO)CCC12
InChIInChI=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
InChIKeySKVAEAFNYNRMAT-QIIBKTQHSA-N
XLogP5.39
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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).