[(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

C28H33ClO7 — CID 155559037

IUPAC[(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
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4ccc(CCl)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C28H33ClO7/c1-14-17-8-9-18-26-13-35-28(34,22(32)20(26)25(2,3)11-10-19(26)30)27(18,21(14)31)23(17)36-24(33)16-6-4-15(12-29)5-7-16/h4-7,17-20,22-23,30,32,34H,1,8-13H2,2-3H3/t17-,18-,19-,20+,22-,23+,26+,27-,28+/m0/s1
InChIKeyWIDLFVXQRRJAAZ-LCYAIMSFSA-N
MW517.02 g/mol
LogP2.98
Rot. Bonds3

About [(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

[(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 (PubChem CID 155559037) has the molecular formula C28H33ClO7 and a molecular weight of 517.02 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155559037
Molecular FormulaC28H33ClO7
Molecular Weight517.02 g/mol
Exact Mass516.19
IUPAC Name[(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
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4ccc(CCl)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C28H33ClO7/c1-14-17-8-9-18-26-13-35-28(34,22(32)20(26)25(2,3)11-10-19(26)30)27(18,21(14)31)23(17)36-24(33)16-6-4-15(12-29)5-7-16/h4-7,17-20,22-23,30,32,34H,1,8-13H2,2-3H3/t17-,18-,19-,20+,22-,23+,26+,27-,28+/m0/s1
InChIKeyWIDLFVXQRRJAAZ-LCYAIMSFSA-N
XLogP2.98
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.02
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)[C@]23[C@H](OC(=O)c4ccc(CCl)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O.
What is the InChIKey of [(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?
The InChIKey is WIDLFVXQRRJAAZ-LCYAIMSFSA-N. The full InChI is InChI=1S/C28H33ClO7/c1-14-17-8-9-18-26-13-35-28(34,22(32)20(26)25(2,3)11-10-19(26)30)27(18,21(14)31)23(17)36-24(33)16-6-4-15(12-29)5-7-16/h4-7,17-20,22-23,30,32,34H,1,8-13H2,2-3H3/t17-,18-,19-,20+,22-,23+,26+,27-,28+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 517.02 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155559037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).