[(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-(4-methoxyphenyl)prop-2-enoate

C30H36O8 — CID 90468175

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] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccc(OC)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/C30H36O8/c1-16-19-10-11-20-28-15-37-30(35,25(34)23(28)27(2,3)14-13-21(28)31)29(20,24(16)33)26(19)38-22(32)12-7-17-5-8-18(36-4)9-6-17/h5-9,12,19-21,23,25-26,31,34-35H,1,10-11,13-15H2,2-4H3/b12-7+/t19-,20-,21-,23+,25-,26+,28+,29-,30+/m0/s1
InChIKeyGDZAHWYEDKONGS-PMCSQKMBSA-N
MW524.61 g/mol
LogP2.65
Rot. Bonds4

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] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(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-(4-methoxyphenyl)prop-2-enoate (PubChem CID 90468175) has the molecular formula C30H36O8 and a molecular weight of 524.61 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] (E)-3-(4-methoxyphenyl)prop-2-enoate.

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] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID90468175
Molecular FormulaC30H36O8
Molecular Weight524.61 g/mol
Exact Mass524.24
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] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccc(OC)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/C30H36O8/c1-16-19-10-11-20-28-15-37-30(35,25(34)23(28)27(2,3)14-13-21(28)31)29(20,24(16)33)26(19)38-22(32)12-7-17-5-8-18(36-4)9-6-17/h5-9,12,19-21,23,25-26,31,34-35H,1,10-11,13-15H2,2-4H3/b12-7+/t19-,20-,21-,23+,25-,26+,28+,29-,30+/m0/s1
InChIKeyGDZAHWYEDKONGS-PMCSQKMBSA-N
XLogP2.65
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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] (E)-3-(4-methoxyphenyl)prop-2-enoate 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] (E)-3-(4-methoxyphenyl)prop-2-enoate?
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] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 90468175) 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] (E)-3-(4-methoxyphenyl)prop-2-enoate.
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] (E)-3-(4-methoxyphenyl)prop-2-enoate?
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] (E)-3-(4-methoxyphenyl)prop-2-enoate is C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccc(OC)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] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is GDZAHWYEDKONGS-PMCSQKMBSA-N. The full InChI is InChI=1S/C30H36O8/c1-16-19-10-11-20-28-15-37-30(35,25(34)23(28)27(2,3)14-13-21(28)31)29(20,24(16)33)26(19)38-22(32)12-7-17-5-8-18(36-4)9-6-17/h5-9,12,19-21,23,25-26,31,34-35H,1,10-11,13-15H2,2-4H3/b12-7+/t19-,20-,21-,23+,25-,26+,28+,29-,30+/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] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[(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-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 524.61 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 90468175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).