(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C22H32N2O2 — CID 175452317

IUPAC(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](Oc3ccn[nH]3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H32N2O2/c1-21-10-7-15(26-20-9-12-23-24-20)13-14(21)3-4-16-17-5-6-19(25)22(17,2)11-8-18(16)21/h9,12,14-18H,3-8,10-11,13H2,1-2H3,(H,23,24)/t14?,15-,16-,17-,18-,21-,22-/m0/s1
InChIKeyOOPJJACKSCKPJA-VOILPGBBSA-N
MW356.51 g/mol
LogP4.77
Rot. Bonds2

About (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 175452317) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID175452317
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](Oc3ccn[nH]3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H32N2O2/c1-21-10-7-15(26-20-9-12-23-24-20)13-14(21)3-4-16-17-5-6-19(25)22(17,2)11-8-18(16)21/h9,12,14-18H,3-8,10-11,13H2,1-2H3,(H,23,24)/t14?,15-,16-,17-,18-,21-,22-/m0/s1
InChIKeyOOPJJACKSCKPJA-VOILPGBBSA-N
XLogP4.77
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910
3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 524932
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 101282088
3-[dimethyl(phenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 631423
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 21123756
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
(3S,5S,10S,13S)-10,13-dimethyl-3-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2754169
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54293508
[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 54003331
[(3R,5S,8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 25424941

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 175452317) is (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H](Oc3ccn[nH]3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is OOPJJACKSCKPJA-VOILPGBBSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-21-10-7-15(26-20-9-12-23-24-20)13-14(21)3-4-16-17-5-6-19(25)22(17,2)11-8-18(16)21/h9,12,14-18H,3-8,10-11,13H2,1-2H3,(H,23,24)/t14?,15-,16-,17-,18-,21-,22-/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 356.51 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(1H-pyrazol-5-yloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 175452317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).