(1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene

C36H52N4 — CID 134909108

IUPAC(1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]c6ccc(Cn7cncn7)cc6c5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H52N4/c1-23(2)7-6-8-24(3)30-12-13-31-27-11-10-26-18-34-29(19-36(26,5)32(27)15-16-35(30,31)4)28-17-25(9-14-33(28)39-34)20-40-22-37-21-38-40/h9,14,17,21-24,26-27,30-32,39H,6-8,10-13,15-16,18-20H2,1-5H3/t24-,26+,27+,30-,31+,32+,35-,36+/m1/s1
InChIKeySVUQAESHVDDMKL-PZDSWHNOSA-N
MW540.84 g/mol
LogP8.84
Rot. Bonds7

About (1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene

(1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene (PubChem CID 134909108) has the molecular formula C36H52N4 and a molecular weight of 540.84 g/mol. Its IUPAC name is (1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene.

Molecular Properties

Compound Name(1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
PubChem CID134909108
Molecular FormulaC36H52N4
Molecular Weight540.84 g/mol
Exact Mass540.42
IUPAC Name(1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]c6ccc(Cn7cncn7)cc6c5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H52N4/c1-23(2)7-6-8-24(3)30-12-13-31-27-11-10-26-18-34-29(19-36(26,5)32(27)15-16-35(30,31)4)28-17-25(9-14-33(28)39-34)20-40-22-37-21-38-40/h9,14,17,21-24,26-27,30-32,39H,6-8,10-13,15-16,18-20H2,1-5H3/t24-,26+,27+,30-,31+,32+,35-,36+/m1/s1
InChIKeySVUQAESHVDDMKL-PZDSWHNOSA-N
XLogP8.84
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.84
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene with MolForge

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Related Compounds

(1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
CID 101278582
(1S,2R,5R,6R,9S,10S,13S)-1,5-dimethyl-6-[(2S)-6-methylheptan-2-yl]-20-propan-2-yl-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
CID 11944784
1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene
CID 635514
1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene
CID 634847
(3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene
CID 122382922
14,18-dimethyl-19-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaen-10-amine
CID 635523
[(3S,8R,9S,10S,13R,14S,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-yl]oxy-trimethylsilane
CID 11070582
14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene
CID 635737
(1R,2S,8S,11S,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane-4,6-dione
CID 98520062
(3S,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-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 129265240
(2Z,5S,8R,9S,10S,13R,14S,17R)-2-[hydroxy(phenyl)methylidene]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99566091
(3S,5S,8R,9S,10S,13R,14S,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]phenanthren-3-ol
CID 162919370

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene?
The IUPAC name of (1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene (CID 134909108) is (1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene.
What is the SMILES notation for (1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene?
The canonical SMILES for (1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]c6ccc(Cn7cncn7)cc6c5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene?
The InChIKey is SVUQAESHVDDMKL-PZDSWHNOSA-N. The full InChI is InChI=1S/C36H52N4/c1-23(2)7-6-8-24(3)30-12-13-31-27-11-10-26-18-34-29(19-36(26,5)32(27)15-16-35(30,31)4)28-17-25(9-14-33(28)39-34)20-40-22-37-21-38-40/h9,14,17,21-24,26-27,30-32,39H,6-8,10-13,15-16,18-20H2,1-5H3/t24-,26+,27+,30-,31+,32+,35-,36+/m1/s1.
What are the key properties of (1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene?
(1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene has a molecular weight of 540.84 g/mol, XLogP of 8.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene is sourced from PubChem (CID 134909108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).