[(1S,3R,9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-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

C32H42O8S — CID 54105581

IUPAC[(1S,3R,9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-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(C)CS(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(=O)OC)C1
InChIInChI=1S/C32H42O8S/c1-20(19-41(35,36)23-9-7-6-8-10-23)25-13-14-26-24-12-11-21-17-22(39-29(33)37-4)18-28(40-30(34)38-5)32(21,3)27(24)15-16-31(25,26)2/h6-12,20,22,25-28H,13-19H2,1-5H3/t20?,22-,25-,26+,27+,28+,31-,32+/m1/s1
InChIKeyNDMYTZSZLLZVCV-XWDWHBHXSA-N
MW586.75 g/mol
LogP6.51
Rot. Bonds6

About [(1S,3R,9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-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-[1-(benzenesulfonyl)propan-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 54105581) has the molecular formula C32H42O8S and a molecular weight of 586.75 g/mol. Its IUPAC name is [(1S,3R,9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-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-[1-(benzenesulfonyl)propan-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 CID54105581
Molecular FormulaC32H42O8S
Molecular Weight586.75 g/mol
Exact Mass586.26
IUPAC Name[(1S,3R,9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-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(C)CS(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(=O)OC)C1
InChIInChI=1S/C32H42O8S/c1-20(19-41(35,36)23-9-7-6-8-10-23)25-13-14-26-24-12-11-21-17-22(39-29(33)37-4)18-28(40-30(34)38-5)32(21,3)27(24)15-16-31(25,26)2/h6-12,20,22,25-28H,13-19H2,1-5H3/t20?,22-,25-,26+,27+,28+,31-,32+/m1/s1
InChIKeyNDMYTZSZLLZVCV-XWDWHBHXSA-N
XLogP6.51
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,3R,9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-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-[1-(benzenesulfonyl)propan-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-[1-(benzenesulfonyl)propan-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 54105581) is [(1S,3R,9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-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-[1-(benzenesulfonyl)propan-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-[1-(benzenesulfonyl)propan-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(C)CS(=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-[1-(benzenesulfonyl)propan-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 NDMYTZSZLLZVCV-XWDWHBHXSA-N. The full InChI is InChI=1S/C32H42O8S/c1-20(19-41(35,36)23-9-7-6-8-10-23)25-13-14-26-24-12-11-21-17-22(39-29(33)37-4)18-28(40-30(34)38-5)32(21,3)27(24)15-16-31(25,26)2/h6-12,20,22,25-28H,13-19H2,1-5H3/t20?,22-,25-,26+,27+,28+,31-,32+/m1/s1.
What are the key properties of [(1S,3R,9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-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-[1-(benzenesulfonyl)propan-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 586.75 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-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 54105581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).