[(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate

C28H37NO6S — CID 11642069

IUPAC[(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H]1CCC2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H37NO6S/c1-16-13-19-21-6-8-25(35-26(31)20-15-18(36(29,32)33)5-7-24(20)34-4)28(21,3)12-10-22(19)27(2)11-9-17(30)14-23(16)27/h5,7,14-16,19,21-22,25H,6,8-13H2,1-4H3,(H2,29,32,33)/t16-,19?,21?,22?,25-,27+,28-/m0/s1
InChIKeyRDPRYWAPCFSTNY-WMNSGMILSA-N
MW515.67 g/mol
LogP4.65
Rot. Bonds4

About [(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate

[(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 11642069) has the molecular formula C28H37NO6S and a molecular weight of 515.67 g/mol. Its IUPAC name is [(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID11642069
Molecular FormulaC28H37NO6S
Molecular Weight515.67 g/mol
Exact Mass515.23
IUPAC Name[(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H]1CCC2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H37NO6S/c1-16-13-19-21-6-8-25(35-26(31)20-15-18(36(29,32)33)5-7-24(20)34-4)28(21,3)12-10-22(19)27(2)11-9-17(30)14-23(16)27/h5,7,14-16,19,21-22,25H,6,8-13H2,1-4H3,(H2,29,32,33)/t16-,19?,21?,22?,25-,27+,28-/m0/s1
InChIKeyRDPRYWAPCFSTNY-WMNSGMILSA-N
XLogP4.65
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate (CID 11642069) is [(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H]1CCC2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is RDPRYWAPCFSTNY-WMNSGMILSA-N. The full InChI is InChI=1S/C28H37NO6S/c1-16-13-19-21-6-8-25(35-26(31)20-15-18(36(29,32)33)5-7-24(20)34-4)28(21,3)12-10-22(19)27(2)11-9-17(30)14-23(16)27/h5,7,14-16,19,21-22,25H,6,8-13H2,1-4H3,(H2,29,32,33)/t16-,19?,21?,22?,25-,27+,28-/m0/s1.
What are the key properties of [(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate?
[(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 515.67 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,10R,13S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 11642069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).