[(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

C26H33NO4S2 — CID 71120999

IUPAC[(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCSc1cc2c(cc1OS(N)(=O)=O)CCC1C2CC[C@@]2(C)C1CC[C@]2(C)Oc1ccccc1
InChIInChI=1S/C26H33NO4S2/c1-25-13-11-19-20(22(25)12-14-26(25,2)30-18-7-5-4-6-8-18)10-9-17-15-23(31-33(27,28)29)24(32-3)16-21(17)19/h4-8,15-16,19-20,22H,9-14H2,1-3H3,(H2,27,28,29)/t19?,20?,22?,25-,26-/m0/s1
InChIKeyCFNWQUPIMFZGIO-LMBCZQAKSA-N
MW487.69 g/mol
LogP5.68
Rot. Bonds5

About [(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

[(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 71120999) has the molecular formula C26H33NO4S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is [(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID71120999
Molecular FormulaC26H33NO4S2
Molecular Weight487.69 g/mol
Exact Mass487.19
IUPAC Name[(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCSc1cc2c(cc1OS(N)(=O)=O)CCC1C2CC[C@@]2(C)C1CC[C@]2(C)Oc1ccccc1
InChIInChI=1S/C26H33NO4S2/c1-25-13-11-19-20(22(25)12-14-26(25,2)30-18-7-5-4-6-8-18)10-9-17-15-23(31-33(27,28)29)24(32-3)16-21(17)19/h4-8,15-16,19-20,22H,9-14H2,1-3H3,(H2,27,28,29)/t19?,20?,22?,25-,26-/m0/s1
InChIKeyCFNWQUPIMFZGIO-LMBCZQAKSA-N
XLogP5.68
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate 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

[(13S,17S)-17-hydroxy-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 10135454
[17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 69206355
[(17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate;(17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 157348757
[(9S,13S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 89367583
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 46196910
[(13S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 23646377
[(13S,17R)-17-(dicyanomethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 88977415
[(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 91406242
[(13S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
CID 71167183
[(6aS,7R)-7-fluoro-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate
CID 10069396
[(13S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 16754550
[(13S,17Z)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 16754953

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (CID 71120999) is [(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is CSc1cc2c(cc1OS(N)(=O)=O)CCC1C2CC[C@@]2(C)C1CC[C@]2(C)Oc1ccccc1.
What is the InChIKey of [(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is CFNWQUPIMFZGIO-LMBCZQAKSA-N. The full InChI is InChI=1S/C26H33NO4S2/c1-25-13-11-19-20(22(25)12-14-26(25,2)30-18-7-5-4-6-8-18)10-9-17-15-23(31-33(27,28)29)24(32-3)16-21(17)19/h4-8,15-16,19-20,22H,9-14H2,1-3H3,(H2,27,28,29)/t19?,20?,22?,25-,26-/m0/s1.
What are the key properties of [(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
[(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 487.69 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-13,17-dimethyl-2-methylsulfanyl-17-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 71120999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).