(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine

C27H44N2 — CID 162848977

IUPAC(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine
SMILESCN[C@H]1C=CC2=CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
InChIInChI=1S/C27H44N2/c1-18(29(7)8)21-14-16-27(5)23-11-10-22-19(9-12-24(28-6)25(22,2)3)17-20(23)13-15-26(21,27)4/h9,12-13,17-18,21-24,28H,10-11,14-16H2,1-8H3/t18-,21+,22+,23+,24-,26+,27-/m0/s1
InChIKeyCRZNCBBCJSABDV-WRMBYBKZSA-N
MW396.66 g/mol
LogP5.83
Rot. Bonds3

About (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine

(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine (PubChem CID 162848977) has the molecular formula C27H44N2 and a molecular weight of 396.66 g/mol. Its IUPAC name is (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine.

Molecular Properties

Compound Name(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine
PubChem CID162848977
Molecular FormulaC27H44N2
Molecular Weight396.66 g/mol
Exact Mass396.35
IUPAC Name(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine
SMILESCN[C@H]1C=CC2=CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
InChIInChI=1S/C27H44N2/c1-18(29(7)8)21-14-16-27(5)23-11-10-22-19(9-12-24(28-6)25(22,2)3)17-20(23)13-15-26(21,27)4/h9,12-13,17-18,21-24,28H,10-11,14-16H2,1-8H3/t18-,21+,22+,23+,24-,26+,27-/m0/s1
InChIKeyCRZNCBBCJSABDV-WRMBYBKZSA-N
XLogP5.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine?
The IUPAC name of (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine (CID 162848977) is (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine.
What is the SMILES notation for (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine?
The canonical SMILES for (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine is CN[C@H]1C=CC2=CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C.
What is the InChIKey of (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine?
The InChIKey is CRZNCBBCJSABDV-WRMBYBKZSA-N. The full InChI is InChI=1S/C27H44N2/c1-18(29(7)8)21-14-16-27(5)23-11-10-22-19(9-12-24(28-6)25(22,2)3)17-20(23)13-15-26(21,27)4/h9,12-13,17-18,21-24,28H,10-11,14-16H2,1-8H3/t18-,21+,22+,23+,24-,26+,27-/m0/s1.
What are the key properties of (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine?
(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine has a molecular weight of 396.66 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trien-6-amine is sourced from PubChem (CID 162848977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).