(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

C25H33NO3 — CID 53234116

IUPAC(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
SMILESCOC1=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/C25H33NO3/c1-24-8-6-17(27)11-16(24)12-20(28)22-18(24)7-9-25(2)19(22)13-21(29-3)23(25)15-5-4-10-26-14-15/h4-5,10,12,14,17-20,22,27-28H,6-9,11,13H2,1-3H3/t17-,18-,19-,20-,22+,24-,25-/m0/s1
InChIKeyGQIDAPVDXZEZCA-FHSINVGHSA-N
MW395.54 g/mol
LogP4.34
Rot. Bonds2

About (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

(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 (PubChem CID 53234116) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53234116
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name(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
SMILESCOC1=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/C25H33NO3/c1-24-8-6-17(27)11-16(24)12-20(28)22-18(24)7-9-25(2)19(22)13-21(29-3)23(25)15-5-4-10-26-14-15/h4-5,10,12,14,17-20,22,27-28H,6-9,11,13H2,1-3H3/t17-,18-,19-,20-,22+,24-,25-/m0/s1
InChIKeyGQIDAPVDXZEZCA-FHSINVGHSA-N
XLogP4.34
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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)-7,10,13,16-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,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
(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
(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
(3R,7R,8R,9S,10S,13R,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 125462948

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=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 (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?
The InChIKey is GQIDAPVDXZEZCA-FHSINVGHSA-N. The full InChI is InChI=1S/C25H33NO3/c1-24-8-6-17(27)11-16(24)12-20(28)22-18(24)7-9-25(2)19(22)13-21(29-3)23(25)15-5-4-10-26-14-15/h4-5,10,12,14,17-20,22,27-28H,6-9,11,13H2,1-3H3/t17-,18-,19-,20-,22+,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.54 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53234116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).