(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

C41H56N4O3 — CID 164628098

IUPAC(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccc(OC)cc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C41H56N4O3/c1-24(2)27-13-17-41(36(46)47)19-18-39(6)29(34(27)41)10-12-33-38(5)22-31-35(37(3,4)32(38)14-16-40(33,39)7)45(44-43-31)20-15-25-23-42-30-11-9-26(48-8)21-28(25)30/h9,11,21,23,27,29,32-34,42H,1,10,12-20,22H2,2-8H3,(H,46,47)/t27-,29+,32-,33+,34+,38-,39+,40+,41-/m0/s1
InChIKeyHTZOJTXYEWIIOR-BNFOQAOBSA-N
MW652.92 g/mol
LogP8.77
Rot. Bonds6

About (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (PubChem CID 164628098) has the molecular formula C41H56N4O3 and a molecular weight of 652.92 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
PubChem CID164628098
Molecular FormulaC41H56N4O3
Molecular Weight652.92 g/mol
Exact Mass652.44
IUPAC Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccc(OC)cc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C41H56N4O3/c1-24(2)27-13-17-41(36(46)47)19-18-39(6)29(34(27)41)10-12-33-38(5)22-31-35(37(3,4)32(38)14-16-40(33,39)7)45(44-43-31)20-15-25-23-42-30-11-9-26(48-8)21-28(25)30/h9,11,21,23,27,29,32-34,42H,1,10,12-20,22H2,2-8H3,(H,46,47)/t27-,29+,32-,33+,34+,38-,39+,40+,41-/m0/s1
InChIKeyHTZOJTXYEWIIOR-BNFOQAOBSA-N
XLogP8.77
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.92
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-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

Related Compounds

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 164609807
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 164616085
(1R,2S,5S,10S,14R,15R,23R)-20-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 164617731
5'-Methoxy-1'H-lupa-2,20(29)-dieno[3,2-b]indol-28-oic acid
CID 44579790
[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
CID 164617104
(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(5-methoxy-1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 165414181
(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2S)-4-(2-ethyl-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol bromide
CID 178298470
3-[2-Fluoro-3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]-2-methylpropanoic acid
CID 171078733
ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate
CID 171079192
3-[3-(24,30-Difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid
CID 171079294
3-[3-(24-Fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid
CID 176852404
(2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid
CID 11541353

Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (CID 164628098) is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.
What is the SMILES notation for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The canonical SMILES for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccc(OC)cc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The InChIKey is HTZOJTXYEWIIOR-BNFOQAOBSA-N. The full InChI is InChI=1S/C41H56N4O3/c1-24(2)27-13-17-41(36(46)47)19-18-39(6)29(34(27)41)10-12-33-38(5)22-31-35(37(3,4)32(38)14-16-40(33,39)7)45(44-43-31)20-15-25-23-42-30-11-9-26(48-8)21-28(25)30/h9,11,21,23,27,29,32-34,42H,1,10,12-20,22H2,2-8H3,(H,46,47)/t27-,29+,32-,33+,34+,38-,39+,40+,41-/m0/s1.
What are the key properties of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid has a molecular weight of 652.92 g/mol, XLogP of 8.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is sourced from PubChem (CID 164628098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).