(3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C25H33NO2 — CID 67225000

IUPAC(3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESCC1=C(c2cccnc2)[C@@]2(C)CC[C@H]3[C@@H]([C@@H](O)C=C4C[C@H](O)CC[C@@]43C)[C@@H]2C1
InChIInChI=1S/C25H33NO2/c1-15-11-20-22-19(24(2)8-6-18(27)12-17(24)13-21(22)28)7-9-25(20,3)23(15)16-5-4-10-26-14-16/h4-5,10,13-14,18-22,27-28H,6-9,11-12H2,1-3H3/t18-,19+,20+,21+,22-,24+,25+/m1/s1
InChIKeyJJFDXDKCLXIMPN-OKTORKBISA-N
MW379.54 g/mol
LogP4.76
Rot. Bonds1

About (3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 67225000) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is (3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID67225000
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name(3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESCC1=C(c2cccnc2)[C@@]2(C)CC[C@H]3[C@@H]([C@@H](O)C=C4C[C@H](O)CC[C@@]43C)[C@@H]2C1
InChIInChI=1S/C25H33NO2/c1-15-11-20-22-19(24(2)8-6-18(27)12-17(24)13-21(22)28)7-9-25(20,3)23(15)16-5-4-10-26-14-16/h4-5,10,13-14,18-22,27-28H,6-9,11-12H2,1-3H3/t18-,19+,20+,21+,22-,24+,25+/m1/s1
InChIKeyJJFDXDKCLXIMPN-OKTORKBISA-N
XLogP4.76
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

(3S,7S,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226389
(3S,7R,8R,9S,10R,13S,14S)-16-methoxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 53234116
(3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 67225049
(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224418
(8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224912
2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
CID 67225873
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
(8R,9R,10R,13S,14S)-17-(furan-2-yl)-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226057
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162

Frequently Asked Questions

What is the IUPAC name of (3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 67225000) is (3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is CC1=C(c2cccnc2)[C@@]2(C)CC[C@H]3[C@@H]([C@@H](O)C=C4C[C@H](O)CC[C@@]43C)[C@@H]2C1.
What is the InChIKey of (3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is JJFDXDKCLXIMPN-OKTORKBISA-N. The full InChI is InChI=1S/C25H33NO2/c1-15-11-20-22-19(24(2)8-6-18(27)12-17(24)13-21(22)28)7-9-25(20,3)23(15)16-5-4-10-26-14-16/h4-5,10,13-14,18-22,27-28H,6-9,11-12H2,1-3H3/t18-,19+,20+,21+,22-,24+,25+/m1/s1.
What are the key properties of (3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
(3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 379.54 g/mol, XLogP of 4.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 67225000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).