(1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

C39H56N4O2 — CID 71065989

IUPAC(1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
SMILESCN(C)c1cccc(C2=C3C4CC(C)(C)C[C@@H](C(=O)O)[C@H]4CC[C@@]3(C)[C@]3(C)CCC4C(C)(C)c5[nH]nc(N)c5C[C@]4(C)C3C2)c1
InChIInChI=1S/C39H56N4O2/c1-35(2)19-26-24(27(20-35)34(44)45)13-15-39(7)31(26)25(22-11-10-12-23(17-22)43(8)9)18-30-37(5)21-28-32(41-42-33(28)40)36(3,4)29(37)14-16-38(30,39)6/h10-12,17,24,26-27,29-30H,13-16,18-21H2,1-9H3,(H,44,45)(H3,40,41,42)/t24-,26?,27+,29?,30?,37-,38+,39+/m0/s1
InChIKeyQANPLNDHMQKIPW-FQSJISFWSA-N
MW612.90 g/mol
LogP8.34
Rot. Bonds3

About (1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

(1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (PubChem CID 71065989) has the molecular formula C39H56N4O2 and a molecular weight of 612.90 g/mol. Its IUPAC name is (1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
PubChem CID71065989
Molecular FormulaC39H56N4O2
Molecular Weight612.90 g/mol
Exact Mass612.44
IUPAC Name(1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
SMILESCN(C)c1cccc(C2=C3C4CC(C)(C)C[C@@H](C(=O)O)[C@H]4CC[C@@]3(C)[C@]3(C)CCC4C(C)(C)c5[nH]nc(N)c5C[C@]4(C)C3C2)c1
InChIInChI=1S/C39H56N4O2/c1-35(2)19-26-24(27(20-35)34(44)45)13-15-39(7)31(26)25(22-11-10-12-23(17-22)43(8)9)18-30-37(5)21-28-32(41-42-33(28)40)36(3,4)29(37)14-16-38(30,39)6/h10-12,17,24,26-27,29-30H,13-16,18-21H2,1-9H3,(H,44,45)(H3,40,41,42)/t24-,26?,27+,29?,30?,37-,38+,39+/m0/s1
InChIKeyQANPLNDHMQKIPW-FQSJISFWSA-N
XLogP8.34
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.90
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
The IUPAC name of (1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (CID 71065989) is (1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
The canonical SMILES for (1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is CN(C)c1cccc(C2=C3C4CC(C)(C)C[C@@H](C(=O)O)[C@H]4CC[C@@]3(C)[C@]3(C)CCC4C(C)(C)c5[nH]nc(N)c5C[C@]4(C)C3C2)c1.
What is the InChIKey of (1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
The InChIKey is QANPLNDHMQKIPW-FQSJISFWSA-N. The full InChI is InChI=1S/C39H56N4O2/c1-35(2)19-26-24(27(20-35)34(44)45)13-15-39(7)31(26)25(22-11-10-12-23(17-22)43(8)9)18-30-37(5)21-28-32(41-42-33(28)40)36(3,4)29(37)14-16-38(30,39)6/h10-12,17,24,26-27,29-30H,13-16,18-21H2,1-9H3,(H,44,45)(H3,40,41,42)/t24-,26?,27+,29?,30?,37-,38+,39+/m0/s1.
What are the key properties of (1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
(1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid has a molecular weight of 612.90 g/mol, XLogP of 8.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is sourced from PubChem (CID 71065989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).