(3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole

C18H31N — CID 57104097

IUPAC(3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)NCC[C@@H]12
InChIInChI=1S/C18H31N/c1-17-10-4-3-5-13(17)6-7-14-15(17)8-11-18(2)16(14)9-12-19-18/h13-16,19H,3-12H2,1-2H3/t13?,14-,15-,16+,17+,18+/m1/s1
InChIKeyYXBYTYZISOMVSD-BHSGIXCHSA-N
MW261.45 g/mol
LogP4.37
Rot. Bonds

About (3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole

(3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole (PubChem CID 57104097) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is (3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole.

Molecular Properties

Compound Name(3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole
PubChem CID57104097
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name(3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)NCC[C@@H]12
InChIInChI=1S/C18H31N/c1-17-10-4-3-5-13(17)6-7-14-15(17)8-11-18(2)16(14)9-12-19-18/h13-16,19H,3-12H2,1-2H3/t13?,14-,15-,16+,17+,18+/m1/s1
InChIKeyYXBYTYZISOMVSD-BHSGIXCHSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole with MolForge

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Related Compounds

(4aS,4bR,6aR,10aS,10bS,12aS)-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 102116901
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 173088711
(5S,10R,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 142981610
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadecane
CID 172568187
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole?
The IUPAC name of (3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole (CID 57104097) is (3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole.
What is the SMILES notation for (3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole?
The canonical SMILES for (3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole is C[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)NCC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole?
The InChIKey is YXBYTYZISOMVSD-BHSGIXCHSA-N. The full InChI is InChI=1S/C18H31N/c1-17-10-4-3-5-13(17)6-7-14-15(17)8-11-18(2)16(14)9-12-19-18/h13-16,19H,3-12H2,1-2H3/t13?,14-,15-,16+,17+,18+/m1/s1.
What are the key properties of (3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole?
(3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole has a molecular weight of 261.45 g/mol, XLogP of 4.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aS,9bR,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-naphtho[2,1-e]indole is sourced from PubChem (CID 57104097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).