[(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate

C37H52O7S — CID 67788739

IUPAC[(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)C(CC(O)C(C)C)S(=O)(=O)c4ccccc4)CC[C@@H]23)=C(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C37H52O7S/c1-23(2)34(40)22-36(45(41,42)31-13-9-8-10-14-31)25(4)32-17-18-33-28(12-11-19-37(32,33)7)15-16-29-20-30(43-26(5)38)21-35(24(29)3)44-27(6)39/h8-10,12-16,23,25,30,32-36,40H,11,17-22H2,1-7H3/b16-15-/t25-,30+,32+,33-,34?,35-,36?,37+/m0/s1
InChIKeyGOJSFOWCGHRELH-GNKLCKCISA-N
MW640.88 g/mol
LogP7.15
Rot. Bonds11

About [(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate

[(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate (PubChem CID 67788739) has the molecular formula C37H52O7S and a molecular weight of 640.88 g/mol. Its IUPAC name is [(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate
PubChem CID67788739
Molecular FormulaC37H52O7S
Molecular Weight640.88 g/mol
Exact Mass640.34
IUPAC Name[(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)C(CC(O)C(C)C)S(=O)(=O)c4ccccc4)CC[C@@H]23)=C(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C37H52O7S/c1-23(2)34(40)22-36(45(41,42)31-13-9-8-10-14-31)25(4)32-17-18-33-28(12-11-19-37(32,33)7)15-16-29-20-30(43-26(5)38)21-35(24(29)3)44-27(6)39/h8-10,12-16,23,25,30,32-36,40H,11,17-22H2,1-7H3/b16-15-/t25-,30+,32+,33-,34?,35-,36?,37+/m0/s1
InChIKeyGOJSFOWCGHRELH-GNKLCKCISA-N
XLogP7.15
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.88
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate (CID 67788739) is [(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1CC(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)C(CC(O)C(C)C)S(=O)(=O)c4ccccc4)CC[C@@H]23)=C(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate?
The InChIKey is GOJSFOWCGHRELH-GNKLCKCISA-N. The full InChI is InChI=1S/C37H52O7S/c1-23(2)34(40)22-36(45(41,42)31-13-9-8-10-14-31)25(4)32-17-18-33-28(12-11-19-37(32,33)7)15-16-29-20-30(43-26(5)38)21-35(24(29)3)44-27(6)39/h8-10,12-16,23,25,30,32-36,40H,11,17-22H2,1-7H3/b16-15-/t25-,30+,32+,33-,34?,35-,36?,37+/m0/s1.
What are the key properties of [(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate?
[(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate has a molecular weight of 640.88 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 67788739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).