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

C24H31NO — CID 10247264

IUPAC(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccccn3)=CC[C@@H]12
InChIInChI=1S/C24H31NO/c1-23-12-10-17(26)15-16(23)6-7-18-19-8-9-21(22-5-3-4-14-25-22)24(19,2)13-11-20(18)23/h3-6,9,14,17-20,26H,7-8,10-13,15H2,1-2H3/t17-,18-,19-,20-,23-,24-/m0/s1
InChIKeyIZUINOWPAPJQQC-IGJOJHROSA-N
MW349.52 g/mol
LogP5.40
Rot. Bonds1

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

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 10247264) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID10247264
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccccn3)=CC[C@@H]12
InChIInChI=1S/C24H31NO/c1-23-12-10-17(26)15-16(23)6-7-18-19-8-9-21(22-5-3-4-14-25-22)24(19,2)13-11-20(18)23/h3-6,9,14,17-20,26H,7-8,10-13,15H2,1-2H3/t17-,18-,19-,20-,23-,24-/m0/s1
InChIKeyIZUINOWPAPJQQC-IGJOJHROSA-N
XLogP5.40
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-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,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 10247264) is (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-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=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccccn3)=CC[C@@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is IZUINOWPAPJQQC-IGJOJHROSA-N. The full InChI is InChI=1S/C24H31NO/c1-23-12-10-17(26)15-16(23)6-7-18-19-8-9-21(22-5-3-4-14-25-22)24(19,2)13-11-20(18)23/h3-6,9,14,17-20,26H,7-8,10-13,15H2,1-2H3/t17-,18-,19-,20-,23-,24-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 349.52 g/mol, XLogP of 5.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 10247264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).