(3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline

C28H51N — CID 50989569

IUPAC(3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline
SMILESCC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@H]4N(C)[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H51N/c1-19(2)9-8-10-20(3)23-12-13-24-22-11-14-26-28(6,17-15-21(4)29(26)7)25(22)16-18-27(23,24)5/h19-26H,8-18H2,1-7H3/t20-,21+,22+,23?,24+,25+,26-,27-,28-/m1/s1
InChIKeyGWWAUGFEXKPHIM-MIPSHRHTSA-N
MW401.72 g/mol
LogP7.79
Rot. Bonds5

About (3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline

(3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline (PubChem CID 50989569) has the molecular formula C28H51N and a molecular weight of 401.72 g/mol. Its IUPAC name is (3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline.

Molecular Properties

Compound Name(3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline
PubChem CID50989569
Molecular FormulaC28H51N
Molecular Weight401.72 g/mol
Exact Mass401.40
IUPAC Name(3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline
SMILESCC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@H]4N(C)[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H51N/c1-19(2)9-8-10-20(3)23-12-13-24-22-11-14-26-28(6,17-15-21(4)29(26)7)25(22)16-18-27(23,24)5/h19-26H,8-18H2,1-7H3/t20-,21+,22+,23?,24+,25+,26-,27-,28-/m1/s1
InChIKeyGWWAUGFEXKPHIM-MIPSHRHTSA-N
XLogP7.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.72
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline with MolForge

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Related Compounds

(4R,5S,8S,9S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 90472537
(3S,10S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 71090883
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(3aR,3bR,5aR,6R,8aS,8bR,10aR)-3a,5a-dimethyl-6-[(2S)-6-methylheptan-2-yl]-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]indol-1-ium
CID 11872017
(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
(3aR,3bR,5aR,6R,8aS,8bR,10aR)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]indol-1-ium
CID 11872015
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
(3R,4S,5R,8S,9S,10R,13R,14R,17S)-3,4-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 125031171
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 4576917
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline?
The IUPAC name of (3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline (CID 50989569) is (3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline.
What is the SMILES notation for (3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline?
The canonical SMILES for (3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline is CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@H]4N(C)[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline?
The InChIKey is GWWAUGFEXKPHIM-MIPSHRHTSA-N. The full InChI is InChI=1S/C28H51N/c1-19(2)9-8-10-20(3)23-12-13-24-22-11-14-26-28(6,17-15-21(4)29(26)7)25(22)16-18-27(23,24)5/h19-26H,8-18H2,1-7H3/t20-,21+,22+,23?,24+,25+,26-,27-,28-/m1/s1.
What are the key properties of (3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline?
(3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline has a molecular weight of 401.72 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,7S,9aR,9bS,11aR)-6,7,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline is sourced from PubChem (CID 50989569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).