(5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C23H32N2O3 — CID 46945548

IUPAC(5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC3C(CC[C@@H]4CC(=O)CC[C@]34C)[C@@]1(O)CC[C@]2(O)c1ccnnc1
InChIInChI=1S/C23H32N2O3/c1-20-8-5-17(26)13-15(20)3-4-19-18(20)6-9-21(2)22(27,10-11-23(19,21)28)16-7-12-24-25-14-16/h7,12,14-15,18-19,27-28H,3-6,8-11,13H2,1-2H3/t15-,18?,19?,20+,21-,22+,23+/m1/s1
InChIKeyVBIUEHYKSUYLKL-RSZGZPIUSA-N
MW384.52 g/mol
LogP3.39
Rot. Bonds1

About (5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 46945548) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is (5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID46945548
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name(5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC3C(CC[C@@H]4CC(=O)CC[C@]34C)[C@@]1(O)CC[C@]2(O)c1ccnnc1
InChIInChI=1S/C23H32N2O3/c1-20-8-5-17(26)13-15(20)3-4-19-18(20)6-9-21(2)22(27,10-11-23(19,21)28)16-7-12-24-25-14-16/h7,12,14-15,18-19,27-28H,3-6,8-11,13H2,1-2H3/t15-,18?,19?,20+,21-,22+,23+/m1/s1
InChIKeyVBIUEHYKSUYLKL-RSZGZPIUSA-N
XLogP3.39
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67680374
3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70073891
(5S,8R,9R,10S,13R,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868004
(5S,8R,9R,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868003
(5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7052722
(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67680331
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(4-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67680429
4-[(8R,9R,10S,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 57317701
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(1,2-oxazol-4-yl)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67639540
4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 67743392
(3R,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 70076373
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281

Frequently Asked Questions

What is the IUPAC name of (5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 46945548) is (5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC3C(CC[C@@H]4CC(=O)CC[C@]34C)[C@@]1(O)CC[C@]2(O)c1ccnnc1.
What is the InChIKey of (5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VBIUEHYKSUYLKL-RSZGZPIUSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-20-8-5-17(26)13-15(20)3-4-19-18(20)6-9-21(2)22(27,10-11-23(19,21)28)16-7-12-24-25-14-16/h7,12,14-15,18-19,27-28H,3-6,8-11,13H2,1-2H3/t15-,18?,19?,20+,21-,22+,23+/m1/s1.
What are the key properties of (5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 384.52 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 46945548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).