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

C36H44O2 — CID 124903898

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

(1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one (PubChem CID 124903898) has the molecular formula C36H44O2 and a molecular weight of 508.75 g/mol. Its IUPAC name is (1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one.

Molecular Properties

• Compound Name: (1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one
• PubChem CID: 124903898
• Molecular Formula: C36H44O2
• Molecular Weight: 508.75 g/mol
• Exact Mass: 508.33
• IUPAC Name: (1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one
• SMILES: C[C@H](CC=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@@]21C
• InChI: InChI=1S/C36H44O2/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/h4-13,16,24,27-28,30-32H,14-15,17-23H2,1-3H3/t24-,27+,28-,30+,31-,32+,34-,35-,36+/m1/s1
• InChIKey: DRVVVPKGAZKYPG-VYQZJIMBSA-N
• XLogP: 8.50
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.75
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one?

The IUPAC name of (1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one (CID 124903898) is (1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-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,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one?

The canonical SMILES for (1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one is C[C@H](CC=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@@]21C.

What is the InChIKey of (1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one?

The InChIKey is DRVVVPKGAZKYPG-VYQZJIMBSA-N. The full InChI is InChI=1S/C36H44O2/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/h4-13,16,24,27-28,30-32H,14-15,17-23H2,1-3H3/t24-,27+,28-,30+,31-,32+,34-,35-,36+/m1/s1.

What are the key properties of (1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one?

(1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one has a molecular weight of 508.75 g/mol, XLogP of 8.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5S,8R,9S,12S,14R,17R)-5-[(2R)-5,5-diphenylpent-4-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-2-one is sourced from PubChem (CID 124903898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).