6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione

C42H58O5 — CID 162835863

IUPAC6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione
SMILESCC(CC(O)C1OC1(C)C1CCCC1)C1=C2CCC3C4(C)CC5(c6cccc(O)c6)CCC(CC3(C)C2(C)CC1=O)C4C(C)(C)C5=O
InChIInChI=1S/C42H58O5/c1-24(19-30(44)35-41(7,47-35)26-11-8-9-12-26)33-29-15-16-32-38(4)23-42(27-13-10-14-28(43)20-27)18-17-25(34(38)37(2,3)36(42)46)21-40(32,6)39(29,5)22-31(33)45/h10,13-14,20,24-26,30,32,34-35,43-44H,8-9,11-12,15-19,21-23H2,1-7H3
InChIKeyDPYSXSHLPJXLFJ-UHFFFAOYSA-N
MW642.92 g/mol
LogP8.49
Rot. Bonds6

About 6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione

6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione (PubChem CID 162835863) has the molecular formula C42H58O5 and a molecular weight of 642.92 g/mol. Its IUPAC name is 6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione.

Molecular Properties

Compound Name6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione
PubChem CID162835863
Molecular FormulaC42H58O5
Molecular Weight642.92 g/mol
Exact Mass642.43
IUPAC Name6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione
SMILESCC(CC(O)C1OC1(C)C1CCCC1)C1=C2CCC3C4(C)CC5(c6cccc(O)c6)CCC(CC3(C)C2(C)CC1=O)C4C(C)(C)C5=O
InChIInChI=1S/C42H58O5/c1-24(19-30(44)35-41(7,47-35)26-11-8-9-12-26)33-29-15-16-32-38(4)23-42(27-13-10-14-28(43)20-27)18-17-25(34(38)37(2,3)36(42)46)21-40(32,6)39(29,5)22-31(33)45/h10,13-14,20,24-26,30,32,34-35,43-44H,8-9,11-12,15-19,21-23H2,1-7H3
InChIKeyDPYSXSHLPJXLFJ-UHFFFAOYSA-N
XLogP8.49
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.92
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione?
The IUPAC name of 6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione (CID 162835863) is 6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione.
What is the SMILES notation for 6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione?
The canonical SMILES for 6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione is CC(CC(O)C1OC1(C)C1CCCC1)C1=C2CCC3C4(C)CC5(c6cccc(O)c6)CCC(CC3(C)C2(C)CC1=O)C4C(C)(C)C5=O.
What is the InChIKey of 6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione?
The InChIKey is DPYSXSHLPJXLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O5/c1-24(19-30(44)35-41(7,47-35)26-11-8-9-12-26)33-29-15-16-32-38(4)23-42(27-13-10-14-28(43)20-27)18-17-25(34(38)37(2,3)36(42)46)21-40(32,6)39(29,5)22-31(33)45/h10,13-14,20,24-26,30,32,34-35,43-44H,8-9,11-12,15-19,21-23H2,1-7H3.
What are the key properties of 6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione?
6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione has a molecular weight of 642.92 g/mol, XLogP of 8.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-cyclopentyl-3-methyloxiran-2-yl)-4-hydroxybutan-2-yl]-15-(3-hydroxyphenyl)-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione is sourced from PubChem (CID 162835863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).