10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one

C28H46O — CID 557164

IUPAC10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one
SMILESCC(C)CCCC(C)C1CCC2C1(C)CCC1C3(C)CCC(=O)CC3CC3CC312
InChIInChI=1S/C28H46O/c1-18(2)7-6-8-19(3)23-9-10-24-27(23,5)14-12-25-26(4)13-11-22(29)16-20(26)15-21-17-28(21,24)25/h18-21,23-25H,6-17H2,1-5H3
InChIKeyISLGAQIRYMTELG-UHFFFAOYSA-N
MW398.68 g/mol
LogP7.68
Rot. Bonds5

About 10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one

10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one (PubChem CID 557164) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is 10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one.

Molecular Properties

Compound Name10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one
PubChem CID557164
Molecular FormulaC28H46O
Molecular Weight398.68 g/mol
Exact Mass398.35
IUPAC Name10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one
SMILESCC(C)CCCC(C)C1CCC2C1(C)CCC1C3(C)CCC(=O)CC3CC3CC312
InChIInChI=1S/C28H46O/c1-18(2)7-6-8-19(3)23-9-10-24-27(23,5)14-12-25-26(4)13-11-22(29)16-20(26)15-21-17-28(21,24)25/h18-21,23-25H,6-17H2,1-5H3
InChIKeyISLGAQIRYMTELG-UHFFFAOYSA-N
XLogP7.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one with MolForge

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Related Compounds

(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 5284270
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 3621406
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
(10S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70834087
(5S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 125031078
(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 45044348
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 24755529
(12S)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 137325528
(5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 99566088
(6R)-6-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 5284285
(9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 11143799

Frequently Asked Questions

What is the IUPAC name of 10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one?
The IUPAC name of 10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one (CID 557164) is 10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one.
What is the SMILES notation for 10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one?
The canonical SMILES for 10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one is CC(C)CCCC(C)C1CCC2C1(C)CCC1C3(C)CCC(=O)CC3CC3CC312.
What is the InChIKey of 10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one?
The InChIKey is ISLGAQIRYMTELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O/c1-18(2)7-6-8-19(3)23-9-10-24-27(23,5)14-12-25-26(4)13-11-22(29)16-20(26)15-21-17-28(21,24)25/h18-21,23-25H,6-17H2,1-5H3.
What are the key properties of 10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one?
10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one has a molecular weight of 398.68 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-one is sourced from PubChem (CID 557164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).