[(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

C58H77NO6S3 — CID 157348757

IUPAC[(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
SMILESCSc1cc2c(cc1O)CCC1C2CCC2C1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1.CSc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2C1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H39NO4S2.C29H38O2S/c1-28(2,3)20-8-5-18(6-9-20)17-29(31)14-13-23-21-10-7-19-15-26(34-36(30,32)33)27(35-4)16-24(19)22(21)11-12-25(23)29;1-28(2,3)20-8-5-18(6-9-20)17-29(31)14-13-23-21-10-7-19-15-26(30)27(32-4)16-24(19)22(21)11-12-25(23)29/h5-6,8-9,15-16,21-23,25,31H,7,10-14,17H2,1-4H3,(H2,30,32,33);5-6,8-9,15-16,21-23,25,30-31H,7,10-14,17H2,1-4H3/t2*21?,22?,23?,25?,29-/m11/s1
InChIKeyBHGZMQWDSHXRHG-NMTTYFDRSA-N
MW980.46 g/mol
LogP12.58
Rot. Bonds8

About [(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

[(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 (PubChem CID 157348757) has the molecular formula C58H77NO6S3 and a molecular weight of 980.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157348757
Molecular FormulaC58H77NO6S3
Molecular Weight980.46 g/mol
Exact Mass979.49
IUPAC Name[(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
SMILESCSc1cc2c(cc1O)CCC1C2CCC2C1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1.CSc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2C1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H39NO4S2.C29H38O2S/c1-28(2,3)20-8-5-18(6-9-20)17-29(31)14-13-23-21-10-7-19-15-26(34-36(30,32)33)27(35-4)16-24(19)22(21)11-12-25(23)29;1-28(2,3)20-8-5-18(6-9-20)17-29(31)14-13-23-21-10-7-19-15-26(30)27(32-4)16-24(19)22(21)11-12-25(23)29/h5-6,8-9,15-16,21-23,25,31H,7,10-14,17H2,1-4H3,(H2,30,32,33);5-6,8-9,15-16,21-23,25,30-31H,7,10-14,17H2,1-4H3/t2*21?,22?,23?,25?,29-/m11/s1
InChIKeyBHGZMQWDSHXRHG-NMTTYFDRSA-N
XLogP12.58
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.46
LogP ≤ 512.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

(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 59676565
[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
[(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
[(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
(8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide
CID 46882367
(13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10138691
3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 21034065
[(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
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CSc1cc2c(cc1O)CCC1C2CCC2C1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1.CSc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2C1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(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?
The InChIKey is BHGZMQWDSHXRHG-NMTTYFDRSA-N. The full InChI is InChI=1S/C29H39NO4S2.C29H38O2S/c1-28(2,3)20-8-5-18(6-9-20)17-29(31)14-13-23-21-10-7-19-15-26(34-36(30,32)33)27(35-4)16-24(19)22(21)11-12-25(23)29;1-28(2,3)20-8-5-18(6-9-20)17-29(31)14-13-23-21-10-7-19-15-26(30)27(32-4)16-24(19)22(21)11-12-25(23)29/h5-6,8-9,15-16,21-23,25,31H,7,10-14,17H2,1-4H3,(H2,30,32,33);5-6,8-9,15-16,21-23,25,30-31H,7,10-14,17H2,1-4H3/t2*21?,22?,23?,25?,29-/m11/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 980.46 g/mol, XLogP of 12.58, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157348757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).