(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one

C24H31NO2 — CID 118858331

IUPAC(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESC[C@]12CC[C@H](O)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C24H31NO2/c1-23-10-8-20-17(13-22(27)21-12-16(26)7-9-24(20,21)2)19(23)6-5-18(23)15-4-3-11-25-14-15/h3-5,11,14,16-17,19-21,26H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,21+,23+,24+/m0/s1
InChIKeyHMDPWEPMYLOZBE-ZLFVCLNVSA-N
MW365.52 g/mol
LogP4.66
Rot. Bonds1

About (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one

(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 118858331) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one
PubChem CID118858331
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESC[C@]12CC[C@H](O)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C24H31NO2/c1-23-10-8-20-17(13-22(27)21-12-16(26)7-9-24(20,21)2)19(23)6-5-18(23)15-4-3-11-25-14-15/h3-5,11,14,16-17,19-21,26H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,21+,23+,24+/m0/s1
InChIKeyHMDPWEPMYLOZBE-ZLFVCLNVSA-N
XLogP4.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one (CID 118858331) is (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one is C[C@]12CC[C@H](O)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.
What is the InChIKey of (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is HMDPWEPMYLOZBE-ZLFVCLNVSA-N. The full InChI is InChI=1S/C24H31NO2/c1-23-10-8-20-17(13-22(27)21-12-16(26)7-9-24(20,21)2)19(23)6-5-18(23)15-4-3-11-25-14-15/h3-5,11,14,16-17,19-21,26H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,21+,23+,24+/m0/s1.
What are the key properties of (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one?
(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 365.52 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 118858331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).