2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione

C34H52O5 — CID 118015015

IUPAC2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione
SMILESCC(=O)C1C(=O)C2(C)C(C)C3C(=O)C4C(C)C=CCC4C(CCC4CCCC4)C3(C)C(OCO)C2(C)CC1C
InChIInChI=1S/C34H52O5/c1-19-11-10-14-24-25(16-15-23-12-8-9-13-23)33(6)28(29(37)27(19)24)21(3)34(7)30(38)26(22(4)36)20(2)17-32(34,5)31(33)39-18-35/h10-11,19-21,23-28,31,35H,8-9,12-18H2,1-7H3
InChIKeyIHSHBKDADHYNFP-UHFFFAOYSA-N
MW540.79 g/mol
LogP6.42
Rot. Bonds6

About 2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione

2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione (PubChem CID 118015015) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is 2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione
PubChem CID118015015
Molecular FormulaC34H52O5
Molecular Weight540.79 g/mol
Exact Mass540.38
IUPAC Name2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione
SMILESCC(=O)C1C(=O)C2(C)C(C)C3C(=O)C4C(C)C=CCC4C(CCC4CCCC4)C3(C)C(OCO)C2(C)CC1C
InChIInChI=1S/C34H52O5/c1-19-11-10-14-24-25(16-15-23-12-8-9-13-23)33(6)28(29(37)27(19)24)21(3)34(7)30(38)26(22(4)36)20(2)17-32(34,5)31(33)39-18-35/h10-11,19-21,23-28,31,35H,8-9,12-18H2,1-7H3
InChIKeyIHSHBKDADHYNFP-UHFFFAOYSA-N
XLogP6.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione?
The IUPAC name of 2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione (CID 118015015) is 2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione.
What is the SMILES notation for 2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione?
The canonical SMILES for 2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione is CC(=O)C1C(=O)C2(C)C(C)C3C(=O)C4C(C)C=CCC4C(CCC4CCCC4)C3(C)C(OCO)C2(C)CC1C.
What is the InChIKey of 2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione?
The InChIKey is IHSHBKDADHYNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O5/c1-19-11-10-14-24-25(16-15-23-12-8-9-13-23)33(6)28(29(37)27(19)24)21(3)34(7)30(38)26(22(4)36)20(2)17-32(34,5)31(33)39-18-35/h10-11,19-21,23-28,31,35H,8-9,12-18H2,1-7H3.
What are the key properties of 2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione?
2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione has a molecular weight of 540.79 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-(2-cyclopentylethyl)-5-(hydroxymethoxy)-3,4a,5a,10,12,12a-hexamethyl-3,4,5,6,6a,7,10,10a,11a,12-decahydro-2H-tetracene-1,11-dione is sourced from PubChem (CID 118015015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).