[6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate

C29H42O4 — CID 78109148

IUPAC[6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate
SMILESCC(=O)OC1OC(CCC(C)C)C(C)C2CCC3C4CCC5=CC(=O)C=CC5(C)C4CCC123
InChIInChI=1S/C29H42O4/c1-17(2)6-11-26-18(3)23-9-10-25-22-8-7-20-16-21(31)12-14-28(20,5)24(22)13-15-29(23,25)27(33-26)32-19(4)30/h12,14,16-18,22-27H,6-11,13,15H2,1-5H3
InChIKeyWIPYMKSRJRYILK-UHFFFAOYSA-N
MW454.65 g/mol
LogP6.25
Rot. Bonds4

About [6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate

[6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate (PubChem CID 78109148) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is [6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate.

Molecular Properties

Compound Name[6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate
PubChem CID78109148
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name[6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate
SMILESCC(=O)OC1OC(CCC(C)C)C(C)C2CCC3C4CCC5=CC(=O)C=CC5(C)C4CCC123
InChIInChI=1S/C29H42O4/c1-17(2)6-11-26-18(3)23-9-10-25-22-8-7-20-16-21(31)12-14-28(20,5)24(22)13-15-29(23,25)27(33-26)32-19(4)30/h12,14,16-18,22-27H,6-11,13,15H2,1-5H3
InChIKeyWIPYMKSRJRYILK-UHFFFAOYSA-N
XLogP6.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23427634
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58483154
(8S,9S,10R,13S,14S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154418097
[(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88694557
9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione
CID 85088866
(1R,2S,5R,6S,9S,12S,13S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one
CID 162933434
(8S,9S,10R,13S,14S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 2724132
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] formate
CID 57010007

Frequently Asked Questions

What is the IUPAC name of [6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate?
The IUPAC name of [6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate (CID 78109148) is [6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate.
What is the SMILES notation for [6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate?
The canonical SMILES for [6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate is CC(=O)OC1OC(CCC(C)C)C(C)C2CCC3C4CCC5=CC(=O)C=CC5(C)C4CCC123.
What is the InChIKey of [6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate?
The InChIKey is WIPYMKSRJRYILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O4/c1-17(2)6-11-26-18(3)23-9-10-25-22-8-7-20-16-21(31)12-14-28(20,5)24(22)13-15-29(23,25)27(33-26)32-19(4)30/h12,14,16-18,22-27H,6-11,13,15H2,1-5H3.
What are the key properties of [6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate?
[6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate has a molecular weight of 454.65 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-dien-9-yl] acetate is sourced from PubChem (CID 78109148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).