(1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one

C36H42O2 — CID 99576027

IUPAC(1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one
SMILESC/C(=C/C=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H]5CC[C@]4(C)[C@@]3(O5)C(=O)C[C@]12C
InChIInChI=1S/C36H42O2/c1-24(14-16-29(25-10-6-4-7-11-25)26-12-8-5-9-13-26)30-18-19-31-32-17-15-27-22-28-20-21-35(27,3)36(32,38-28)33(37)23-34(30,31)2/h4-14,16,27-28,30-32H,15,17-23H2,1-3H3/b24-14-/t27-,28+,30-,31+,32+,34-,35+,36+/m1/s1
InChIKeyKUHDEAPXBKMNAN-SIAKAMNOSA-N
MW506.73 g/mol
LogP8.42
Rot. Bonds4

About (1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one

(1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one (PubChem CID 99576027) has the molecular formula C36H42O2 and a molecular weight of 506.73 g/mol. Its IUPAC name is (1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one.

Molecular Properties

Compound Name(1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one
PubChem CID99576027
Molecular FormulaC36H42O2
Molecular Weight506.73 g/mol
Exact Mass506.32
IUPAC Name(1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one
SMILESC/C(=C/C=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H]5CC[C@]4(C)[C@@]3(O5)C(=O)C[C@]12C
InChIInChI=1S/C36H42O2/c1-24(14-16-29(25-10-6-4-7-11-25)26-12-8-5-9-13-26)30-18-19-31-32-17-15-27-22-28-20-21-35(27,3)36(32,38-28)33(37)23-34(30,31)2/h4-14,16,27-28,30-32H,15,17-23H2,1-3H3/b24-14-/t27-,28+,30-,31+,32+,34-,35+,36+/m1/s1
InChIKeyKUHDEAPXBKMNAN-SIAKAMNOSA-N
XLogP8.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one?
The IUPAC name of (1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one (CID 99576027) is (1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one.
What is the SMILES notation for (1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one?
The canonical SMILES for (1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one is C/C(=C/C=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H]5CC[C@]4(C)[C@@]3(O5)C(=O)C[C@]12C.
What is the InChIKey of (1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one?
The InChIKey is KUHDEAPXBKMNAN-SIAKAMNOSA-N. The full InChI is InChI=1S/C36H42O2/c1-24(14-16-29(25-10-6-4-7-11-25)26-12-8-5-9-13-26)30-18-19-31-32-17-15-27-22-28-20-21-35(27,3)36(32,38-28)33(37)23-34(30,31)2/h4-14,16,27-28,30-32H,15,17-23H2,1-3H3/b24-14-/t27-,28+,30-,31+,32+,34-,35+,36+/m1/s1.
What are the key properties of (1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one?
(1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one has a molecular weight of 506.73 g/mol, XLogP of 8.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9S,12R,14S,17S)-5-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one is sourced from PubChem (CID 99576027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).