(5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol

C25H35NO2 — CID 72696762

IUPAC(5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C)[C@@H]1CC[C@@]2(O)Cc1ccccn1
InChIInChI=1S/C25H35NO2/c1-22-11-4-5-12-24(22,27)14-8-19-20(22)9-13-23(2)21(19)10-15-25(23,28)17-18-7-3-6-16-26-18/h3,5-7,12,16,19-21,27-28H,4,8-11,13-15,17H2,1-2H3/t19-,20+,21+,22-,23+,24+,25-/m1/s1
InChIKeyCSTBSFFMFPCNLW-YYVBKRFLSA-N
MW381.56 g/mol
LogP4.68
Rot. Bonds2

About (5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol

(5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol (PubChem CID 72696762) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is (5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol.

Molecular Properties

Compound Name(5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol
PubChem CID72696762
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name(5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C)[C@@H]1CC[C@@]2(O)Cc1ccccn1
InChIInChI=1S/C25H35NO2/c1-22-11-4-5-12-24(22,27)14-8-19-20(22)9-13-23(2)21(19)10-15-25(23,28)17-18-7-3-6-16-26-18/h3,5-7,12,16,19-21,27-28H,4,8-11,13-15,17H2,1-2H3/t19-,20+,21+,22-,23+,24+,25-/m1/s1
InChIKeyCSTBSFFMFPCNLW-YYVBKRFLSA-N
XLogP4.68
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol?
The IUPAC name of (5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol (CID 72696762) is (5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol.
What is the SMILES notation for (5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol?
The canonical SMILES for (5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol is C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C)[C@@H]1CC[C@@]2(O)Cc1ccccn1.
What is the InChIKey of (5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol?
The InChIKey is CSTBSFFMFPCNLW-YYVBKRFLSA-N. The full InChI is InChI=1S/C25H35NO2/c1-22-11-4-5-12-24(22,27)14-8-19-20(22)9-13-23(2)21(19)10-15-25(23,28)17-18-7-3-6-16-26-18/h3,5-7,12,16,19-21,27-28H,4,8-11,13-15,17H2,1-2H3/t19-,20+,21+,22-,23+,24+,25-/m1/s1.
What are the key properties of (5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol?
(5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol has a molecular weight of 381.56 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol is sourced from PubChem (CID 72696762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).