(8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C25H31NO3 — CID 66574393

IUPAC(8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C(O)=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1
InChIInChI=1S/C25H31NO3/c1-23-11-10-21(27)22(28)20(23)7-6-17-18(23)8-12-24(2)19(17)9-13-25(24,29)15-16-5-3-4-14-26-16/h3-7,14,17-19,28-29H,8-13,15H2,1-2H3/t17-,18+,19+,23-,24+,25-/m1/s1
InChIKeyLKACDWSGXOFVOT-XQSOFYKVSA-N
MW393.53 g/mol
LogP4.55
Rot. Bonds2

About (8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 66574393) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID66574393
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name(8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C(O)=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1
InChIInChI=1S/C25H31NO3/c1-23-11-10-21(27)22(28)20(23)7-6-17-18(23)8-12-24(2)19(17)9-13-25(24,29)15-16-5-3-4-14-26-16/h3-7,14,17-19,28-29H,8-13,15H2,1-2H3/t17-,18+,19+,23-,24+,25-/m1/s1
InChIKeyLKACDWSGXOFVOT-XQSOFYKVSA-N
XLogP4.55
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 66574393) is (8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C(O)=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is LKACDWSGXOFVOT-XQSOFYKVSA-N. The full InChI is InChI=1S/C25H31NO3/c1-23-11-10-21(27)22(28)20(23)7-6-17-18(23)8-12-24(2)19(17)9-13-25(24,29)15-16-5-3-4-14-26-16/h3-7,14,17-19,28-29H,8-13,15H2,1-2H3/t17-,18+,19+,23-,24+,25-/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 393.53 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 66574393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).