[(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate

C37H52O9S — CID 18652386

IUPAC[(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)C(C(O)CC(C)C)S(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(=O)OC)C1
InChIInChI=1S/C37H52O9S/c1-22(2)19-31(38)33(47(41,42)26-11-9-8-10-12-26)23(3)28-15-16-29-27-14-13-24-20-25(45-34(39)43-6)21-32(46-35(40)44-7)37(24,5)30(27)17-18-36(28,29)4/h8-14,22-23,25,28-33,38H,15-21H2,1-7H3/t23-,25+,28+,29-,30-,31?,32-,33?,36+,37-/m0/s1
InChIKeyGQAYVUKBYBRAMX-GZWKEEFUSA-N
MW672.88 g/mol
LogP7.28
Rot. Bonds9

About [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate

[(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate (PubChem CID 18652386) has the molecular formula C37H52O9S and a molecular weight of 672.88 g/mol. Its IUPAC name is [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
PubChem CID18652386
Molecular FormulaC37H52O9S
Molecular Weight672.88 g/mol
Exact Mass672.33
IUPAC Name[(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)C(C(O)CC(C)C)S(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(=O)OC)C1
InChIInChI=1S/C37H52O9S/c1-22(2)19-31(38)33(47(41,42)26-11-9-8-10-12-26)23(3)28-15-16-29-27-14-13-24-20-25(45-34(39)43-6)21-32(46-35(40)44-7)37(24,5)30(27)17-18-36(28,29)4/h8-14,22-23,25,28-33,38H,15-21H2,1-7H3/t23-,25+,28+,29-,30-,31?,32-,33?,36+,37-/m0/s1
InChIKeyGQAYVUKBYBRAMX-GZWKEEFUSA-N
XLogP7.28
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate?
The IUPAC name of [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate (CID 18652386) is [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate.
What is the SMILES notation for [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate?
The canonical SMILES for [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate is COC(=O)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)C(C(O)CC(C)C)S(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(=O)OC)C1.
What is the InChIKey of [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate?
The InChIKey is GQAYVUKBYBRAMX-GZWKEEFUSA-N. The full InChI is InChI=1S/C37H52O9S/c1-22(2)19-31(38)33(47(41,42)26-11-9-8-10-12-26)23(3)28-15-16-29-27-14-13-24-20-25(45-34(39)43-6)21-32(46-35(40)44-7)37(24,5)30(27)17-18-36(28,29)4/h8-14,22-23,25,28-33,38H,15-21H2,1-7H3/t23-,25+,28+,29-,30-,31?,32-,33?,36+,37-/m0/s1.
What are the key properties of [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate?
[(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate has a molecular weight of 672.88 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-6-methylheptan-2-yl]-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate is sourced from PubChem (CID 18652386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).