(1R,2S,5S,6R,15R)-18-amino-12-(3-hydroxyphenyl)-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

C37H51N3O3 — CID 71066065

IUPAC(1R,2S,5S,6R,15R)-18-amino-12-(3-hydroxyphenyl)-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(c4cccc(O)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C1
InChIInChI=1S/C37H51N3O3/c1-33(2)17-24-22(25(18-33)32(42)43)11-13-37(7)29(24)23(20-9-8-10-21(41)15-20)16-28-35(5)19-26-30(39-40-31(26)38)34(3,4)27(35)12-14-36(28,37)6/h8-10,15,22,24-25,27-28,41H,11-14,16-19H2,1-7H3,(H,42,43)(H3,38,39,40)/t22-,24?,25+,27?,28?,35-,36+,37+/m0/s1
InChIKeySJJWOBGFBCQNGN-AREIZPQFSA-N
MW585.83 g/mol
LogP7.98
Rot. Bonds2

About (1R,2S,5S,6R,15R)-18-amino-12-(3-hydroxyphenyl)-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-hydroxyphenyl)-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 71066065) has the molecular formula C37H51N3O3 and a molecular weight of 585.83 g/mol. Its IUPAC name is (1R,2S,5S,6R,15R)-18-amino-12-(3-hydroxyphenyl)-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-hydroxyphenyl)-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 CID71066065
Molecular FormulaC37H51N3O3
Molecular Weight585.83 g/mol
Exact Mass585.39
IUPAC Name(1R,2S,5S,6R,15R)-18-amino-12-(3-hydroxyphenyl)-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(c4cccc(O)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C1
InChIInChI=1S/C37H51N3O3/c1-33(2)17-24-22(25(18-33)32(42)43)11-13-37(7)29(24)23(20-9-8-10-21(41)15-20)16-28-35(5)19-26-30(39-40-31(26)38)34(3,4)27(35)12-14-36(28,37)6/h8-10,15,22,24-25,27-28,41H,11-14,16-19H2,1-7H3,(H,42,43)(H3,38,39,40)/t22-,24?,25+,27?,28?,35-,36+,37+/m0/s1
InChIKeySJJWOBGFBCQNGN-AREIZPQFSA-N
XLogP7.98
TPSA112.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.83
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S,6R,15R)-18-amino-12-(3-hydroxyphenyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,15R)-18-amino-12-(3-hydroxyphenyl)-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-hydroxyphenyl)-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 71066065) is (1R,2S,5S,6R,15R)-18-amino-12-(3-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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(c4cccc(O)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C1.
What is the InChIKey of (1R,2S,5S,6R,15R)-18-amino-12-(3-hydroxyphenyl)-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 SJJWOBGFBCQNGN-AREIZPQFSA-N. The full InChI is InChI=1S/C37H51N3O3/c1-33(2)17-24-22(25(18-33)32(42)43)11-13-37(7)29(24)23(20-9-8-10-21(41)15-20)16-28-35(5)19-26-30(39-40-31(26)38)34(3,4)27(35)12-14-36(28,37)6/h8-10,15,22,24-25,27-28,41H,11-14,16-19H2,1-7H3,(H,42,43)(H3,38,39,40)/t22-,24?,25+,27?,28?,35-,36+,37+/m0/s1.
What are the key properties of (1R,2S,5S,6R,15R)-18-amino-12-(3-hydroxyphenyl)-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-hydroxyphenyl)-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 585.83 g/mol, XLogP of 7.98, 2 rotatable bonds, 4 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-hydroxyphenyl)-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 71066065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).