7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one

C26H40O — CID 143536941

IUPAC7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one
SMILESCCCCC(C)C1CCCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H40O/c1-5-6-8-18(2)22-9-7-10-23-21-12-11-19-17-20(27)13-15-25(19,3)24(21)14-16-26(22,23)4/h11-12,17-18,21-24H,5-10,13-16H2,1-4H3
InChIKeyJYIBRAUWQOFXCA-UHFFFAOYSA-N
MW368.61 g/mol
LogP7.13
Rot. Bonds4

About 7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one

7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one (PubChem CID 143536941) has the molecular formula C26H40O and a molecular weight of 368.61 g/mol. Its IUPAC name is 7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one.

Molecular Properties

Compound Name7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one
PubChem CID143536941
Molecular FormulaC26H40O
Molecular Weight368.61 g/mol
Exact Mass368.31
IUPAC Name7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one
SMILESCCCCC(C)C1CCCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H40O/c1-5-6-8-18(2)22-9-7-10-23-21-12-11-19-17-20(27)13-15-25(19,3)24(21)14-16-26(22,23)4/h11-12,17-18,21-24H,5-10,13-16H2,1-4H3
InChIKeyJYIBRAUWQOFXCA-UHFFFAOYSA-N
XLogP7.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one with MolForge

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Related Compounds

(4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one
CID 143166259
(10R,13R,17R)-17-[(2S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 171976634
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126969007
10,13-dimethyl-17-(5-oxohexan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58752733
10,13-dimethyl-17-(6-methyl-5-oxoheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59235655
(2S,5R,10S)-6,11-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.8.0.02,6.011,16]octadeca-15,17-dien-14-one
CID 143166307
methyl 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 6428738
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 15250907
(10R,13S,17S)-17-(1-iodoethyl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59977056
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethylpentanoic acid
CID 158973043
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162062707

Frequently Asked Questions

What is the IUPAC name of 7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one?
The IUPAC name of 7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one (CID 143536941) is 7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one.
What is the SMILES notation for 7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one?
The canonical SMILES for 7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one is CCCCC(C)C1CCCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C.
What is the InChIKey of 7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one?
The InChIKey is JYIBRAUWQOFXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O/c1-5-6-8-18(2)22-9-7-10-23-21-12-11-19-17-20(27)13-15-25(19,3)24(21)14-16-26(22,23)4/h11-12,17-18,21-24H,5-10,13-16H2,1-4H3.
What are the key properties of 7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one?
7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one has a molecular weight of 368.61 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one is sourced from PubChem (CID 143536941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).