[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate

C32H46O9S — CID 159803938

IUPAC[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)C4CCC(CS(=O)(=O)CCCC)CC4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C32H46O9S/c1-5-6-15-42(38,39)16-19-7-9-20(10-8-19)28(36)41-27-21-11-12-22-30-17-40-32(37,31(22,27)25(34)18(21)2)26(35)24(30)29(3,4)14-13-23(30)33/h19-22,24,26-27,35,37H,2,5-17H2,1,3-4H3/t19?,20?,21-,22-,24+,26-,27+,30+,31-,32-/m0/s1
InChIKeyMUVBOUDTJIIDFT-BJCKFYADSA-N
MW606.78 g/mol
LogP3.16
Rot. Bonds7

About [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate

[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate (PubChem CID 159803938) has the molecular formula C32H46O9S and a molecular weight of 606.78 g/mol. Its IUPAC name is [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate
PubChem CID159803938
Molecular FormulaC32H46O9S
Molecular Weight606.78 g/mol
Exact Mass606.29
IUPAC Name[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)C4CCC(CS(=O)(=O)CCCC)CC4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C32H46O9S/c1-5-6-15-42(38,39)16-19-7-9-20(10-8-19)28(36)41-27-21-11-12-22-30-17-40-32(37,31(22,27)25(34)18(21)2)26(35)24(30)29(3,4)14-13-23(30)33/h19-22,24,26-27,35,37H,2,5-17H2,1,3-4H3/t19?,20?,21-,22-,24+,26-,27+,30+,31-,32-/m0/s1
InChIKeyMUVBOUDTJIIDFT-BJCKFYADSA-N
XLogP3.16
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.78
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate (CID 159803938) is [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate is C=C1C(=O)[C@]23[C@H](OC(=O)C4CCC(CS(=O)(=O)CCCC)CC4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O.
What is the InChIKey of [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate?
The InChIKey is MUVBOUDTJIIDFT-BJCKFYADSA-N. The full InChI is InChI=1S/C32H46O9S/c1-5-6-15-42(38,39)16-19-7-9-20(10-8-19)28(36)41-27-21-11-12-22-30-17-40-32(37,31(22,27)25(34)18(21)2)26(35)24(30)29(3,4)14-13-23(30)33/h19-22,24,26-27,35,37H,2,5-17H2,1,3-4H3/t19?,20?,21-,22-,24+,26-,27+,30+,31-,32-/m0/s1.
What are the key properties of [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate?
[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate has a molecular weight of 606.78 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(butylsulfonylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 159803938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).