(13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C21H31NO3S — CID 88893389

IUPAC(13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC=S(=O)(O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C)N(C)C
InChIInChI=1S/C21H31NO3S/c1-21-12-11-17-16-8-6-15(23)13-14(16)5-7-18(17)19(21)9-10-20(21)25-26(4,24)22(2)3/h6,8,13,17-20,23H,4-5,7,9-12H2,1-3H3/t17?,18?,19?,20-,21-,26?/m0/s1
InChIKeyVVGGGELFVFNKHM-RNJMTYCLSA-N
MW377.55 g/mol
LogP3.74
Rot. Bonds3

About (13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 88893389) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is (13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID88893389
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name(13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC=S(=O)(O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C)N(C)C
InChIInChI=1S/C21H31NO3S/c1-21-12-11-17-16-8-6-15(23)13-14(16)5-7-18(17)19(21)9-10-20(21)25-26(4,24)22(2)3/h6,8,13,17-20,23H,4-5,7,9-12H2,1-3H3/t17?,18?,19?,20-,21-,26?/m0/s1
InChIKeyVVGGGELFVFNKHM-RNJMTYCLSA-N
XLogP3.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) sulfamate
CID 22024169
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate
CID 4028411
potassium [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxysulfonyl sulfate
CID 87987974
[(13S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-dipentylsulfamate
CID 58715312
13-methyl-17-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 165146086
(8R,9S,13S,14S)-17-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 53318183
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2,2-dimethylpropanoate
CID 85170411
[(8S,9S,13R,14S,17S)-13-methyl-3-methylsulfonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 98564597
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 71431740
4-[[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124868010
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 88893389) is (13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C=S(=O)(O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C)N(C)C.
What is the InChIKey of (13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is VVGGGELFVFNKHM-RNJMTYCLSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-21-12-11-17-16-8-6-15(23)13-14(16)5-7-18(17)19(21)9-10-20(21)25-26(4,24)22(2)3/h6,8,13,17-20,23H,4-5,7,9-12H2,1-3H3/t17?,18?,19?,20-,21-,26?/m0/s1.
What are the key properties of (13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 377.55 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 88893389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).