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

C20H33NO3S — CID 142045662

IUPAC17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCNSOC1CC2(C)C(O)CCC2C2CCC3CC(=O)CCC3(C)C12
InChIInChI=1S/C20H33NO3S/c1-19-9-8-13(22)10-12(19)4-5-14-15-6-7-17(23)20(15,2)11-16(18(14)19)24-25-21-3/h12,14-18,21,23H,4-11H2,1-3H3
InChIKeyITAONZMFPLRLAN-UHFFFAOYSA-N
MW367.56 g/mol
LogP3.74
Rot. Bonds3

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

17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 142045662) has the molecular formula C20H33NO3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID142045662
Molecular FormulaC20H33NO3S
Molecular Weight367.56 g/mol
Exact Mass367.22
IUPAC Name17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCNSOC1CC2(C)C(O)CCC2C2CCC3CC(=O)CCC3(C)C12
InChIInChI=1S/C20H33NO3S/c1-19-9-8-13(22)10-12(19)4-5-14-15-6-7-17(23)20(15,2)11-16(18(14)19)24-25-21-3/h12,14-18,21,23H,4-11H2,1-3H3
InChIKeyITAONZMFPLRLAN-UHFFFAOYSA-N
XLogP3.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide
CID 70126302
14-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanoic acid
CID 70127290
24-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetracosanoic acid
CID 70127150
6-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]hexanoic acid
CID 70126311
11-[13-(3-fluoropropylsulfanyl)tridecoxy]-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 142045619
(5S,8S,9S,10S,13S,14S,17R)-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 162854572
(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
(5R,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;(5S,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 68553808
12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid
CID 70128982
4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid
CID 70127739
10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide
CID 70128998
(5S,9S,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 121291922

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 142045662) is 17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CNSOC1CC2(C)C(O)CCC2C2CCC3CC(=O)CCC3(C)C12.
What is the InChIKey of 17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ITAONZMFPLRLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3S/c1-19-9-8-13(22)10-12(19)4-5-14-15-6-7-17(23)20(15,2)11-16(18(14)19)24-25-21-3/h12,14-18,21,23H,4-11H2,1-3H3.
What are the key properties of 17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 367.56 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-10,13-dimethyl-11-(methylaminosulfanyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142045662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).