[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate

C34H47F6NO6S — CID 122592942

IUPAC[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NS(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C34H47F6NO6S/c1-5-23-27-17-21(42)8-11-32(27,4)26-9-12-31(3)24(6-7-25(31)28(26)29(23)43)18(2)10-13-47-30(44)41-48(45,46)22-15-19(33(35,36)37)14-20(16-22)34(38,39)40/h14-16,18,21,23-29,42-43H,5-13,17H2,1-4H3,(H,41,44)/t18-,21-,23-,24-,25+,26+,27+,28+,29-,31-,32-/m1/s1
InChIKeySNZOOSLMIXFJJQ-GTZUXPRGSA-N
MW711.81 g/mol
LogP7.79
Rot. Bonds7

About [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate

[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate (PubChem CID 122592942) has the molecular formula C34H47F6NO6S and a molecular weight of 711.81 g/mol. Its IUPAC name is [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate.

Molecular Properties

Compound Name[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate
PubChem CID122592942
Molecular FormulaC34H47F6NO6S
Molecular Weight711.81 g/mol
Exact Mass711.30
IUPAC Name[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NS(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C34H47F6NO6S/c1-5-23-27-17-21(42)8-11-32(27,4)26-9-12-31(3)24(6-7-25(31)28(26)29(23)43)18(2)10-13-47-30(44)41-48(45,46)22-15-19(33(35,36)37)14-20(16-22)34(38,39)40/h14-16,18,21,23-29,42-43H,5-13,17H2,1-4H3,(H,41,44)/t18-,21-,23-,24-,25+,26+,27+,28+,29-,31-,32-/m1/s1
InChIKeySNZOOSLMIXFJJQ-GTZUXPRGSA-N
XLogP7.79
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.81
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate?
The IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate (CID 122592942) is [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate.
What is the SMILES notation for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate?
The canonical SMILES for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NS(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate?
The InChIKey is SNZOOSLMIXFJJQ-GTZUXPRGSA-N. The full InChI is InChI=1S/C34H47F6NO6S/c1-5-23-27-17-21(42)8-11-32(27,4)26-9-12-31(3)24(6-7-25(31)28(26)29(23)43)18(2)10-13-47-30(44)41-48(45,46)22-15-19(33(35,36)37)14-20(16-22)34(38,39)40/h14-16,18,21,23-29,42-43H,5-13,17H2,1-4H3,(H,41,44)/t18-,21-,23-,24-,25+,26+,27+,28+,29-,31-,32-/m1/s1.
What are the key properties of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate?
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate has a molecular weight of 711.81 g/mol, XLogP of 7.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamate is sourced from PubChem (CID 122592942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).