(6R)-18-amino-12-(furan-3-yl)-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

C35H49N3O3 — CID 71065879

IUPAC(6R)-18-amino-12-(furan-3-yl)-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
SMILESCC1(C)CC2C3=C(c4ccoc4)CC4C5(C)Cc6c(N)n[nH]c6C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1
InChIInChI=1S/C35H49N3O3/c1-31(2)15-22-20(23(16-31)30(39)40)8-11-35(7)27(22)21(19-10-13-41-18-19)14-26-33(5)17-24-28(37-38-29(24)36)32(3,4)25(33)9-12-34(26,35)6/h10,13,18,20,22-23,25-26H,8-9,11-12,14-17H2,1-7H3,(H,39,40)(H3,36,37,38)/t20?,22?,23-,25?,26?,33?,34?,35?/m1/s1
InChIKeyAOUUGOGDGGQACB-DPHOJKBBSA-N
MW559.80 g/mol
LogP7.87
Rot. Bonds2

About (6R)-18-amino-12-(furan-3-yl)-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

(6R)-18-amino-12-(furan-3-yl)-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 71065879) has the molecular formula C35H49N3O3 and a molecular weight of 559.80 g/mol. Its IUPAC name is (6R)-18-amino-12-(furan-3-yl)-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(6R)-18-amino-12-(furan-3-yl)-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 CID71065879
Molecular FormulaC35H49N3O3
Molecular Weight559.80 g/mol
Exact Mass559.38
IUPAC Name(6R)-18-amino-12-(furan-3-yl)-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
SMILESCC1(C)CC2C3=C(c4ccoc4)CC4C5(C)Cc6c(N)n[nH]c6C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1
InChIInChI=1S/C35H49N3O3/c1-31(2)15-22-20(23(16-31)30(39)40)8-11-35(7)27(22)21(19-10-13-41-18-19)14-26-33(5)17-24-28(37-38-29(24)36)32(3,4)25(33)9-12-34(26,35)6/h10,13,18,20,22-23,25-26H,8-9,11-12,14-17H2,1-7H3,(H,39,40)(H3,36,37,38)/t20?,22?,23-,25?,26?,33?,34?,35?/m1/s1
InChIKeyAOUUGOGDGGQACB-DPHOJKBBSA-N
XLogP7.87
TPSA105.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (6R)-18-amino-12-(furan-3-yl)-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 (6R)-18-amino-12-(furan-3-yl)-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 (6R)-18-amino-12-(furan-3-yl)-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 71065879) is (6R)-18-amino-12-(furan-3-yl)-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 (6R)-18-amino-12-(furan-3-yl)-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 (6R)-18-amino-12-(furan-3-yl)-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 CC1(C)CC2C3=C(c4ccoc4)CC4C5(C)Cc6c(N)n[nH]c6C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1.
What is the InChIKey of (6R)-18-amino-12-(furan-3-yl)-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 AOUUGOGDGGQACB-DPHOJKBBSA-N. The full InChI is InChI=1S/C35H49N3O3/c1-31(2)15-22-20(23(16-31)30(39)40)8-11-35(7)27(22)21(19-10-13-41-18-19)14-26-33(5)17-24-28(37-38-29(24)36)32(3,4)25(33)9-12-34(26,35)6/h10,13,18,20,22-23,25-26H,8-9,11-12,14-17H2,1-7H3,(H,39,40)(H3,36,37,38)/t20?,22?,23-,25?,26?,33?,34?,35?/m1/s1.
What are the key properties of (6R)-18-amino-12-(furan-3-yl)-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?
(6R)-18-amino-12-(furan-3-yl)-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 559.80 g/mol, XLogP of 7.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-18-amino-12-(furan-3-yl)-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 71065879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).