2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide

C26H39NO6S — CID 90009484

IUPAC2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide
SMILESC[C@]12CC[C@H](NS(=O)(=O)CCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C26H39NO6S/c1-24-10-7-19(27-34(31,32)14-13-28)15-18(24)4-5-22-21(24)8-11-25(2)20(9-12-26(22,25)30)17-3-6-23(29)33-16-17/h3,6,16,18-22,27-28,30H,4-5,7-15H2,1-2H3/t18-,19+,20-,21+,22-,24+,25-,26+/m1/s1
InChIKeyNEFCBZBEUGGQOH-IUZMMDMLSA-N
MW493.67 g/mol
LogP3.16
Rot. Bonds5

About 2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide

2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide (PubChem CID 90009484) has the molecular formula C26H39NO6S and a molecular weight of 493.67 g/mol. Its IUPAC name is 2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide
PubChem CID90009484
Molecular FormulaC26H39NO6S
Molecular Weight493.67 g/mol
Exact Mass493.25
IUPAC Name2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide
SMILESC[C@]12CC[C@H](NS(=O)(=O)CCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C26H39NO6S/c1-24-10-7-19(27-34(31,32)14-13-28)15-18(24)4-5-22-21(24)8-11-25(2)20(9-12-26(22,25)30)17-3-6-23(29)33-16-17/h3,6,16,18-22,27-28,30H,4-5,7-15H2,1-2H3/t18-,19+,20-,21+,22-,24+,25-,26+/m1/s1
InChIKeyNEFCBZBEUGGQOH-IUZMMDMLSA-N
XLogP3.16
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide?
The IUPAC name of 2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide (CID 90009484) is 2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide.
What is the SMILES notation for 2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide?
The canonical SMILES for 2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide is C[C@]12CC[C@H](NS(=O)(=O)CCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.
What is the InChIKey of 2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide?
The InChIKey is NEFCBZBEUGGQOH-IUZMMDMLSA-N. The full InChI is InChI=1S/C26H39NO6S/c1-24-10-7-19(27-34(31,32)14-13-28)15-18(24)4-5-22-21(24)8-11-25(2)20(9-12-26(22,25)30)17-3-6-23(29)33-16-17/h3,6,16,18-22,27-28,30H,4-5,7-15H2,1-2H3/t18-,19+,20-,21+,22-,24+,25-,26+/m1/s1.
What are the key properties of 2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide?
2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide has a molecular weight of 493.67 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanesulfonamide is sourced from PubChem (CID 90009484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).