[(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

C29H34O7 — CID 90680852

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-phenylprop-2-enoate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccccc4)[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/C29H34O7/c1-16-18-10-11-19-27-15-35-29(34,24(33)22(27)26(2,3)14-13-20(27)30)28(19,23(16)32)25(18)36-21(31)12-9-17-7-5-4-6-8-17/h4-9,12,18-20,22,24-25,30,33-34H,1,10-11,13-15H2,2-3H3/b12-9+/t18-,19-,20-,22+,24-,25+,27+,28-,29+/m0/s1
InChIKeyZCUUOBQZSQVSTM-KOYUTRGRSA-N
MW494.58 g/mol
LogP2.64
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] (E)-3-phenylprop-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-phenylprop-2-enoate (PubChem CID 90680852) has the molecular formula C29H34O7 and a molecular weight of 494.58 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-phenylprop-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-phenylprop-2-enoate
PubChem CID90680852
Molecular FormulaC29H34O7
Molecular Weight494.58 g/mol
Exact Mass494.23
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-phenylprop-2-enoate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccccc4)[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/C29H34O7/c1-16-18-10-11-19-27-15-35-29(34,24(33)22(27)26(2,3)14-13-20(27)30)28(19,23(16)32)25(18)36-21(31)12-9-17-7-5-4-6-8-17/h4-9,12,18-20,22,24-25,30,33-34H,1,10-11,13-15H2,2-3H3/b12-9+/t18-,19-,20-,22+,24-,25+,27+,28-,29+/m0/s1
InChIKeyZCUUOBQZSQVSTM-KOYUTRGRSA-N
XLogP2.64
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-phenylprop-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-phenylprop-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-phenylprop-2-enoate (CID 90680852) 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-phenylprop-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-phenylprop-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-phenylprop-2-enoate is C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccccc4)[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-phenylprop-2-enoate?
The InChIKey is ZCUUOBQZSQVSTM-KOYUTRGRSA-N. The full InChI is InChI=1S/C29H34O7/c1-16-18-10-11-19-27-15-35-29(34,24(33)22(27)26(2,3)14-13-20(27)30)28(19,23(16)32)25(18)36-21(31)12-9-17-7-5-4-6-8-17/h4-9,12,18-20,22,24-25,30,33-34H,1,10-11,13-15H2,2-3H3/b12-9+/t18-,19-,20-,22+,24-,25+,27+,28-,29+/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-phenylprop-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-phenylprop-2-enoate has a molecular weight of 494.58 g/mol, XLogP of 2.64, 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] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 90680852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).