(3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H44N2O4S — CID 163547648

IUPAC(3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2C(O)Cn2cc(S(C)(=O)=O)cn2)C1
InChIInChI=1S/C27H44N2O4S/c1-24(31)12-13-25(2)18(14-24)8-10-27(4)22-7-6-20(26(22,3)11-9-23(25)27)21(30)17-29-16-19(15-28-29)34(5,32)33/h15-16,18,20-23,30-31H,6-14,17H2,1-5H3/t18-,20+,21?,22+,23+,24+,25-,26+,27-/m0/s1
InChIKeyCNYKFQYODQROLY-RXUVCTIASA-N
MW492.73 g/mol
LogP4.45
Rot. Bonds4

About (3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 163547648) has the molecular formula C27H44N2O4S and a molecular weight of 492.73 g/mol. Its IUPAC name is (3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID163547648
Molecular FormulaC27H44N2O4S
Molecular Weight492.73 g/mol
Exact Mass492.30
IUPAC Name(3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2C(O)Cn2cc(S(C)(=O)=O)cn2)C1
InChIInChI=1S/C27H44N2O4S/c1-24(31)12-13-25(2)18(14-24)8-10-27(4)22-7-6-20(26(22,3)11-9-23(25)27)21(30)17-29-16-19(15-28-29)34(5,32)33/h15-16,18,20-23,30-31H,6-14,17H2,1-5H3/t18-,20+,21?,22+,23+,24+,25-,26+,27-/m0/s1
InChIKeyCNYKFQYODQROLY-RXUVCTIASA-N
XLogP4.45
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.73
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 163609244
(3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230574
2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 160896516
(2R)-1-(4-methylsulfonylpyrazol-1-yl)propan-2-ol
CID 165472464
1-[(3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfonylpyrazol-1-yl)ethanone
CID 122471673
1-[(2R)-2-hydroxy-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyrazole-4-carbonitrile
CID 155349979
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfonylpyrazol-1-yl)ethanone
CID 86293320
1-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)ethanamine
CID 165471759
2-cyclobutyl-3-(4-methylsulfonylpyrazol-1-yl)propanoic acid
CID 165478113
(2R)-1-(4-methylsulfonylpyrazol-1-yl)propan-2-amine
CID 165473094
2-amino-3-(4-methylsulfonylpyrazol-1-yl)propanoic acid
CID 165480243
(1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol
CID 142332624

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 163547648) is (3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2C(O)Cn2cc(S(C)(=O)=O)cn2)C1.
What is the InChIKey of (3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is CNYKFQYODQROLY-RXUVCTIASA-N. The full InChI is InChI=1S/C27H44N2O4S/c1-24(31)12-13-25(2)18(14-24)8-10-27(4)22-7-6-20(26(22,3)11-9-23(25)27)21(30)17-29-16-19(15-28-29)34(5,32)33/h15-16,18,20-23,30-31H,6-14,17H2,1-5H3/t18-,20+,21?,22+,23+,24+,25-,26+,27-/m0/s1.
What are the key properties of (3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 492.73 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163547648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).