10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one

C28H48O — CID 580421

IUPAC10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one
SMILESCCC12CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC3C1(C)CCC2=O
InChIInChI=1S/C28H48O/c1-7-28-18-13-21-23-12-11-22(20(4)10-8-9-19(2)3)26(23,5)16-14-24(21)27(28,6)17-15-25(28)29/h19-24H,7-18H2,1-6H3
InChIKeyKUPZFHLHCMPDRF-UHFFFAOYSA-N
MW400.69 g/mol
LogP8.07
Rot. Bonds6

About 10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one

10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one (PubChem CID 580421) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is 10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one.

Molecular Properties

Compound Name10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one
PubChem CID580421
Molecular FormulaC28H48O
Molecular Weight400.69 g/mol
Exact Mass400.37
IUPAC Name10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one
SMILESCCC12CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC3C1(C)CCC2=O
InChIInChI=1S/C28H48O/c1-7-28-18-13-21-23-12-11-22(20(4)10-8-9-19(2)3)26(23,5)16-14-24(21)27(28,6)17-15-25(28)29/h19-24H,7-18H2,1-6H3
InChIKeyKUPZFHLHCMPDRF-UHFFFAOYSA-N
XLogP8.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one with MolForge

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Related Compounds

10a-ethenyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one
CID 537163
(3aR,3bS,5aR,6R,8aS,8bS,10aR)-10a-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e][1]benzofuran-2-one
CID 11079680
(8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 57370943
(5S,8S,9S,10R,13R,14S,17R)-5-ethenyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101281064
(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
(5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 57160095
(10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one
CID 2752864
(4S,5S,8S,9R,10R,13R,14S,17R)-4,10,13-trimethyl-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 162850105
3-[(3R,3aR,5aR,6R,9aR,9bR)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11874495
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-5a-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-5,7-dione
CID 15251121
(5R,8S,9S,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 124901570

Frequently Asked Questions

What is the IUPAC name of 10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one?
The IUPAC name of 10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one (CID 580421) is 10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one.
What is the SMILES notation for 10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one?
The canonical SMILES for 10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one is CCC12CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC3C1(C)CCC2=O.
What is the InChIKey of 10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one?
The InChIKey is KUPZFHLHCMPDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O/c1-7-28-18-13-21-23-12-11-22(20(4)10-8-9-19(2)3)26(23,5)16-14-24(21)27(28,6)17-15-25(28)29/h19-24H,7-18H2,1-6H3.
What are the key properties of 10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one?
10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one has a molecular weight of 400.69 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one is sourced from PubChem (CID 580421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).