8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one

C28H44O4 — CID 85218115

IUPAC8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one
SMILESCC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C45CC(O)CCC4(C)C3(CCC21C)OO5
InChIInChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h15,17-22,29H,7-14,16H2,1-6H3
InChIKeyFZOPHVRKJMCTDV-UHFFFAOYSA-N
MW444.66 g/mol
LogP6.02
Rot. Bonds5

About 8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one

8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one (PubChem CID 85218115) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is 8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one.

Molecular Properties

Compound Name8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one
PubChem CID85218115
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one
SMILESCC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C45CC(O)CCC4(C)C3(CCC21C)OO5
InChIInChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h15,17-22,29H,7-14,16H2,1-6H3
InChIKeyFZOPHVRKJMCTDV-UHFFFAOYSA-N
XLogP6.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one with MolForge

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Related Compounds

(3S,5S,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11293725
(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 23426122
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
(3S,5R,9R,10R,13R,14R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11661937
(2S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-2-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170333985
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 14779501
(3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57378372
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 71307326
(3S,5R,10R,13R)-17-[(2R)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 178022331
(3S,5R,6R,9R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 23428142

Frequently Asked Questions

What is the IUPAC name of 8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one?
The IUPAC name of 8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one (CID 85218115) is 8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one.
What is the SMILES notation for 8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one?
The canonical SMILES for 8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one is CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C45CC(O)CCC4(C)C3(CCC21C)OO5.
What is the InChIKey of 8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one?
The InChIKey is FZOPHVRKJMCTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h15,17-22,29H,7-14,16H2,1-6H3.
What are the key properties of 8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one?
8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one has a molecular weight of 444.66 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one is sourced from PubChem (CID 85218115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).