(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

C25H46N+ — CID 11872017

IUPAC(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
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4[NH2+]CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C25H45N/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23-25(5,15-16-26-23)22(19)13-14-24(20,21)4/h17-23,26H,6-16H2,1-5H3/p+1/t18-,19+,20+,21-,22+,23+,24+,25+/m0/s1
InChIKeySAWPPQLIWVGNDH-NLMLADRBSA-O
MW360.65 g/mol
LogP5.64
Rot. Bonds5

About (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

(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 (PubChem CID 11872017) has the molecular formula C25H46N+ and a molecular weight of 360.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11872017
Molecular FormulaC25H46N+
Molecular Weight360.65 g/mol
Exact Mass360.36
IUPAC Name(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
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4[NH2+]CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C25H45N/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23-25(5,15-16-26-23)22(19)13-14-24(20,21)4/h17-23,26H,6-16H2,1-5H3/p+1/t18-,19+,20+,21-,22+,23+,24+,25+/m0/s1
InChIKeySAWPPQLIWVGNDH-NLMLADRBSA-O
XLogP5.64
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.65
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(8R,9S,10S,13R,14S,17R)-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;methane
CID 174413492
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoselenochromene
CID 14541623
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
(3R,5S)-3-chloro-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 2780732
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4[NH2+]CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is SAWPPQLIWVGNDH-NLMLADRBSA-O. The full InChI is InChI=1S/C25H45N/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23-25(5,15-16-26-23)22(19)13-14-24(20,21)4/h17-23,26H,6-16H2,1-5H3/p+1/t18-,19+,20+,21-,22+,23+,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.65 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11872017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).