(1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid

C40H56N4O2 — CID 71079134

IUPAC(1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C(c4cccc5c4CCNC5)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C40H56N4O2/c1-35(2)14-16-40(34(45)46)17-15-39(7)31(28(40)21-35)26(25-10-8-9-23-22-42-18-12-24(23)25)19-30-37(5)20-27-32(43-44-33(27)41)36(3,4)29(37)11-13-38(30,39)6/h8-10,28-30,42H,11-22H2,1-7H3,(H,45,46)(H3,41,43,44)/t28?,29?,30?,37-,38+,39+,40-/m0/s1
InChIKeyWCKCRQMMPNGWOC-RJWFUHIDSA-N
MW624.91 g/mol
LogP8.06
Rot. Bonds2

About (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid

(1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (PubChem CID 71079134) has the molecular formula C40H56N4O2 and a molecular weight of 624.91 g/mol. Its IUPAC name is (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
PubChem CID71079134
Molecular FormulaC40H56N4O2
Molecular Weight624.91 g/mol
Exact Mass624.44
IUPAC Name(1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C(c4cccc5c4CCNC5)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C40H56N4O2/c1-35(2)14-16-40(34(45)46)17-15-39(7)31(28(40)21-35)26(25-10-8-9-23-22-42-18-12-24(23)25)19-30-37(5)20-27-32(43-44-33(27)41)36(3,4)29(37)11-13-38(30,39)6/h8-10,28-30,42H,11-22H2,1-7H3,(H,45,46)(H3,41,43,44)/t28?,29?,30?,37-,38+,39+,40-/m0/s1
InChIKeyWCKCRQMMPNGWOC-RJWFUHIDSA-N
XLogP8.06
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.91
LogP ≤ 58.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The IUPAC name of (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (CID 71079134) is (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The canonical SMILES for (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C(c4cccc5c4CCNC5)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The InChIKey is WCKCRQMMPNGWOC-RJWFUHIDSA-N. The full InChI is InChI=1S/C40H56N4O2/c1-35(2)14-16-40(34(45)46)17-15-39(7)31(28(40)21-35)26(25-10-8-9-23-22-42-18-12-24(23)25)19-30-37(5)20-27-32(43-44-33(27)41)36(3,4)29(37)11-13-38(30,39)6/h8-10,28-30,42H,11-22H2,1-7H3,(H,45,46)(H3,41,43,44)/t28?,29?,30?,37-,38+,39+,40-/m0/s1.
What are the key properties of (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
(1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid has a molecular weight of 624.91 g/mol, XLogP of 8.06, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(1,2,3,4-tetrahydroisoquinolin-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid is sourced from PubChem (CID 71079134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).