[(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-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylate

C35H41ClO8 — CID 157394383

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-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)C4CCC(CC(=O)c5ccc(Cl)cc5)CC4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C35H41ClO8/c1-18-23-12-13-25-33-17-43-35(42,29(40)27(33)32(2,3)15-14-26(33)38)34(25,28(18)39)30(23)44-31(41)21-6-4-19(5-7-21)16-24(37)20-8-10-22(36)11-9-20/h8-11,19,21,23,25,27,29-30,40,42H,1,4-7,12-17H2,2-3H3/t19?,21?,23-,25-,27+,29-,30+,33+,34-,35-/m0/s1
InChIKeyFGLIDDMIAZPJKL-IFZAEJKUSA-N
MW625.16 g/mol
LogP4.87
Rot. Bonds5

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-[2-(4-chlorophenyl)-2-oxoethyl]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-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 157394383) has the molecular formula C35H41ClO8 and a molecular weight of 625.16 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-[2-(4-chlorophenyl)-2-oxoethyl]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-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID157394383
Molecular FormulaC35H41ClO8
Molecular Weight625.16 g/mol
Exact Mass624.25
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-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)C4CCC(CC(=O)c5ccc(Cl)cc5)CC4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C35H41ClO8/c1-18-23-12-13-25-33-17-43-35(42,29(40)27(33)32(2,3)15-14-26(33)38)34(25,28(18)39)30(23)44-31(41)21-6-4-19(5-7-21)16-24(37)20-8-10-22(36)11-9-20/h8-11,19,21,23,25,27,29-30,40,42H,1,4-7,12-17H2,2-3H3/t19?,21?,23-,25-,27+,29-,30+,33+,34-,35-/m0/s1
InChIKeyFGLIDDMIAZPJKL-IFZAEJKUSA-N
XLogP4.87
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.16
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-chlorobenzoate
CID 162652800
[(1R,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] 3-chlorobenzoate
CID 137634048
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(chloromethyl)benzoate
CID 155559037
[(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-phenylbut-2-enoate
CID 168280393
[(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-phenylprop-2-enoate
CID 168282712
[(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] 4-phenylbutanoate
CID 168290759
[(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] 3-phenylpropanoate
CID 168295512
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (E)-3-phenylprop-2-enoate
CID 90680852
(1R,2S,5S,8R,9S,10S,11R,18R)-9-[3-(4-chlorophenyl)propoxy]-10,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one
CID 177638137
(1R,2S,5S,8R,9S,10S,11R,18R)-18-[(4-chlorophenyl)methoxy]-9,10-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one
CID 177648024
(1R,2S,5S,8R,9S,10S,11R,18R)-9-[(4-chlorophenyl)methoxy]-10,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-7-one
CID 177650206
[(1S,2S,5S,8R,9S,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] benzoate
CID 134286261

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-[2-(4-chlorophenyl)-2-oxoethyl]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-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylate (CID 157394383) 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-[2-(4-chlorophenyl)-2-oxoethyl]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-[2-(4-chlorophenyl)-2-oxoethyl]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-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylate is C=C1C(=O)[C@]23[C@H](OC(=O)C4CCC(CC(=O)c5ccc(Cl)cc5)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-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is FGLIDDMIAZPJKL-IFZAEJKUSA-N. The full InChI is InChI=1S/C35H41ClO8/c1-18-23-12-13-25-33-17-43-35(42,29(40)27(33)32(2,3)15-14-26(33)38)34(25,28(18)39)30(23)44-31(41)21-6-4-19(5-7-21)16-24(37)20-8-10-22(36)11-9-20/h8-11,19,21,23,25,27,29-30,40,42H,1,4-7,12-17H2,2-3H3/t19?,21?,23-,25-,27+,29-,30+,33+,34-,35-/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-[2-(4-chlorophenyl)-2-oxoethyl]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-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 625.16 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 157394383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).