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

C26H44N2 — CID 10620075

IUPAC(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine
SMILESC[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](N)C4(C)C)N(C)C
InChIInChI=1S/C26H44N2/c1-17(28(6)7)20-13-15-26(5)22-10-9-21-18(8-11-23(27)24(21,2)3)16-19(22)12-14-25(20,26)4/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1
InChIKeyJLRWQHLWCXUJEL-XSWJKVCQSA-N
MW384.65 g/mol
LogP5.79
Rot. Bonds2

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

(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine (PubChem CID 10620075) has the molecular formula C26H44N2 and a molecular weight of 384.65 g/mol. Its IUPAC name is (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine.

Molecular Properties

Compound Name(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine
PubChem CID10620075
Molecular FormulaC26H44N2
Molecular Weight384.65 g/mol
Exact Mass384.35
IUPAC Name(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine
SMILESC[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](N)C4(C)C)N(C)C
InChIInChI=1S/C26H44N2/c1-17(28(6)7)20-13-15-26(5)22-10-9-21-18(8-11-23(27)24(21,2)3)16-19(22)12-14-25(20,26)4/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1
InChIKeyJLRWQHLWCXUJEL-XSWJKVCQSA-N
XLogP5.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-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]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine?
The IUPAC name of (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine (CID 10620075) is (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine.
What is the SMILES notation for (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine?
The canonical SMILES for (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine is C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](N)C4(C)C)N(C)C.
What is the InChIKey of (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine?
The InChIKey is JLRWQHLWCXUJEL-XSWJKVCQSA-N. The full InChI is InChI=1S/C26H44N2/c1-17(28(6)7)20-13-15-26(5)22-10-9-21-18(8-11-23(27)24(21,2)3)16-19(22)12-14-25(20,26)4/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1.
What are the key properties of (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine?
(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine has a molecular weight of 384.65 g/mol, XLogP of 5.79, 2 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]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine is sourced from PubChem (CID 10620075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).