(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol

C24H33NO2 — CID 67584101

IUPAC(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3cccnc3)CC[C@]12O
InChIInChI=1S/C24H33NO2/c1-22-10-7-18(26)14-17(22)5-6-21-20(22)8-11-23(2)19(9-12-24(21,23)27)16-4-3-13-25-15-16/h3-4,13-15,18-21,26-27H,5-12H2,1-2H3/t18-,19+,20-,21+,22-,23+,24-/m0/s1
InChIKeyIJYGEFKYEWCXTG-IHROFAPWSA-N
MW367.53 g/mol
LogP4.60
Rot. Bonds1

About (3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol

(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol (PubChem CID 67584101) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is (3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
PubChem CID67584101
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3cccnc3)CC[C@]12O
InChIInChI=1S/C24H33NO2/c1-22-10-7-18(26)14-17(22)5-6-21-20(22)8-11-23(2)19(9-12-24(21,23)27)16-4-3-13-25-15-16/h3-4,13-15,18-21,26-27H,5-12H2,1-2H3/t18-,19+,20-,21+,22-,23+,24-/m0/s1
InChIKeyIJYGEFKYEWCXTG-IHROFAPWSA-N
XLogP4.60
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol with MolForge

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Related Compounds

(8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 57159766
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67639850
(3S,8R,9S,10S,13R,14R,17S)-3,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 99573846
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66574395
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67640394
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 138469292
5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 87370308
5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143939780
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 26765
(2R,3R,4R,5R,6S)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[3,4-bis(hydroxymethyl)phenyl]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 14017511
5-[(13R,14S,17R)-14-hydroxy-3-imino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 89343760
[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate
CID 155269178

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol?
The IUPAC name of (3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol (CID 67584101) is (3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol.
What is the SMILES notation for (3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol?
The canonical SMILES for (3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol is C[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3cccnc3)CC[C@]12O.
What is the InChIKey of (3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol?
The InChIKey is IJYGEFKYEWCXTG-IHROFAPWSA-N. The full InChI is InChI=1S/C24H33NO2/c1-22-10-7-18(26)14-17(22)5-6-21-20(22)8-11-23(2)19(9-12-24(21,23)27)16-4-3-13-25-15-16/h3-4,13-15,18-21,26-27H,5-12H2,1-2H3/t18-,19+,20-,21+,22-,23+,24-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol?
(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol has a molecular weight of 367.53 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol is sourced from PubChem (CID 67584101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).