(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one

C42H60N8O2 — CID 162205340

IUPAC(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
SMILESC[C@]12CCC(=O)NC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12.C[C@]12CCNC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12
InChIInChI=1S/2C21H30N4O/c1-20-10-8-19(26)22-13-14(20)3-4-15-16-5-6-18(25-12-11-23-24-25)21(16,2)9-7-17(15)20;1-20-9-10-22-19(26)13-14(20)3-4-15-16-5-6-18(25-12-11-23-24-25)21(16,2)8-7-17(15)20/h2*6,11-12,14-17H,3-5,7-10,13H2,1-2H3,(H,22,26)/t2*14-,15-,16-,17-,20-,21-/m00/s1
InChIKeyZSCQNZKISLNATC-KCXVUBGYSA-N
MW709.00 g/mol
LogP7.00
Rot. Bonds2

About (1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one

(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one (PubChem CID 162205340) has the molecular formula C42H60N8O2 and a molecular weight of 709.00 g/mol. Its IUPAC name is (1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one.

Molecular Properties

Compound Name(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
PubChem CID162205340
Molecular FormulaC42H60N8O2
Molecular Weight709.00 g/mol
Exact Mass708.48
IUPAC Name(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
SMILESC[C@]12CCC(=O)NC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12.C[C@]12CCNC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12
InChIInChI=1S/2C21H30N4O/c1-20-10-8-19(26)22-13-14(20)3-4-15-16-5-6-18(25-12-11-23-24-25)21(16,2)9-7-17(15)20;1-20-9-10-22-19(26)13-14(20)3-4-15-16-5-6-18(25-12-11-23-24-25)21(16,2)8-7-17(15)20/h2*6,11-12,14-17H,3-5,7-10,13H2,1-2H3,(H,22,26)/t2*14-,15-,16-,17-,20-,21-/m00/s1
InChIKeyZSCQNZKISLNATC-KCXVUBGYSA-N
XLogP7.00
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.00
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one with MolForge

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Related Compounds

(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
CID 53311753
9-butyl-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
CID 123537228
2,16-dimethyl-15-(6-methylpyrazin-2-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 76732030
(2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one
CID 123723030
(5R,10S,13S)-17-ethenyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54496651
(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 159412346
(8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163719500
(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-(triazol-1-yl)-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol;3-[(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]-5-methoxypyridine;3-[(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]-5-methoxypyridine;3-[(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]pyridine;3-[(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]pyridine
CID 160960261
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadeca-3,17-diene]-5'-one;(1'S,2S,2'R,3R,3aS,6S,7aR,11'S,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadeca-7,17-diene]-6'-one;(1'S,2S,2'S,3R,3aS,6S,7aR,8'R,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-5-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-6'-one;bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one)
CID 158970603
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one?
The IUPAC name of (1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one (CID 162205340) is (1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one.
What is the SMILES notation for (1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one?
The canonical SMILES for (1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one is C[C@]12CCC(=O)NC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12.C[C@]12CCNC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12.
What is the InChIKey of (1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one?
The InChIKey is ZSCQNZKISLNATC-KCXVUBGYSA-N. The full InChI is InChI=1S/2C21H30N4O/c1-20-10-8-19(26)22-13-14(20)3-4-15-16-5-6-18(25-12-11-23-24-25)21(16,2)9-7-17(15)20;1-20-9-10-22-19(26)13-14(20)3-4-15-16-5-6-18(25-12-11-23-24-25)21(16,2)8-7-17(15)20/h2*6,11-12,14-17H,3-5,7-10,13H2,1-2H3,(H,22,26)/t2*14-,15-,16-,17-,20-,21-/m00/s1.
What are the key properties of (1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one?
(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one has a molecular weight of 709.00 g/mol, XLogP of 7.00, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-(triazol-1-yl)-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one is sourced from PubChem (CID 162205340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).