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

C34H52N2O5S — CID 145165156

IUPAC[(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate
SMILESCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C([C@H](C)COC(=O)NS(=O)(=O)c4ccc(N5CCC5)cc4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
InChIInChI=1S/C34H52N2O5S/c1-5-23-19-27-29-12-11-28(33(29,3)16-14-30(27)34(4)15-13-25(37)20-31(23)34)22(2)21-41-32(38)35-42(39,40)26-9-7-24(8-10-26)36-17-6-18-36/h7-10,22-23,25,27-31,37H,5-6,11-21H2,1-4H3,(H,35,38)/t22-,23+,25-,27+,28?,29+,30+,31?,33-,34?/m1/s1
InChIKeyYLDRWMRZEUIWCO-IHOPLCCSSA-N
MW600.87 g/mol
LogP6.60
Rot. Bonds7

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

[(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate (PubChem CID 145165156) has the molecular formula C34H52N2O5S and a molecular weight of 600.87 g/mol. Its IUPAC name is [(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate
PubChem CID145165156
Molecular FormulaC34H52N2O5S
Molecular Weight600.87 g/mol
Exact Mass600.36
IUPAC Name[(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate
SMILESCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C([C@H](C)COC(=O)NS(=O)(=O)c4ccc(N5CCC5)cc4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
InChIInChI=1S/C34H52N2O5S/c1-5-23-19-27-29-12-11-28(33(29,3)16-14-30(27)34(4)15-13-25(37)20-31(23)34)22(2)21-41-32(38)35-42(39,40)26-9-7-24(8-10-26)36-17-6-18-36/h7-10,22-23,25,27-31,37H,5-6,11-21H2,1-4H3,(H,35,38)/t22-,23+,25-,27+,28?,29+,30+,31?,33-,34?/m1/s1
InChIKeyYLDRWMRZEUIWCO-IHOPLCCSSA-N
XLogP6.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.87
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate?
The IUPAC name of [(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate (CID 145165156) is [(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate.
What is the SMILES notation for [(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate?
The canonical SMILES for [(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate is CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C([C@H](C)COC(=O)NS(=O)(=O)c4ccc(N5CCC5)cc4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12.
What is the InChIKey of [(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate?
The InChIKey is YLDRWMRZEUIWCO-IHOPLCCSSA-N. The full InChI is InChI=1S/C34H52N2O5S/c1-5-23-19-27-29-12-11-28(33(29,3)16-14-30(27)34(4)15-13-25(37)20-31(23)34)22(2)21-41-32(38)35-42(39,40)26-9-7-24(8-10-26)36-17-6-18-36/h7-10,22-23,25,27-31,37H,5-6,11-21H2,1-4H3,(H,35,38)/t22-,23+,25-,27+,28?,29+,30+,31?,33-,34?/m1/s1.
What are the key properties of [(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate?
[(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate has a molecular weight of 600.87 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(azetidin-1-yl)phenyl]sulfonylcarbamate is sourced from PubChem (CID 145165156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).