(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

C41H56N4O3 — CID 164617731

IUPAC(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
SMILESCOc1ccc2[nH]cc(CCn3nnc4c3C(C)(C)[C@@H]3CC[C@]5(C)[C@H](CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]65C)[C@@]3(C)C4)c2c1
InChIInChI=1S/C41H56N4O3/c1-36(2)16-18-41(35(46)47)19-17-39(6)28(29(41)22-36)10-12-33-38(5)23-31-34(37(3,4)32(38)13-15-40(33,39)7)45(44-43-31)20-14-25-24-42-30-11-9-26(48-8)21-27(25)30/h9-11,21,24,29,32-33,42H,12-20,22-23H2,1-8H3,(H,46,47)/t29-,32-,33+,38-,39+,40+,41-/m0/s1
InChIKeyMVMWIJMMJOGXPC-CXAHALKTSA-N
MW652.92 g/mol
LogP8.91
Rot. Bonds5

About (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

(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 (PubChem CID 164617731) has the molecular formula C41H56N4O3 and a molecular weight of 652.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164617731
Molecular FormulaC41H56N4O3
Molecular Weight652.92 g/mol
Exact Mass652.44
IUPAC Name(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
SMILESCOc1ccc2[nH]cc(CCn3nnc4c3C(C)(C)[C@@H]3CC[C@]5(C)[C@H](CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]65C)[C@@]3(C)C4)c2c1
InChIInChI=1S/C41H56N4O3/c1-36(2)16-18-41(35(46)47)19-17-39(6)28(29(41)22-36)10-12-33-38(5)23-31-34(37(3,4)32(38)13-15-40(33,39)7)45(44-43-31)20-14-25-24-42-30-11-9-26(48-8)21-27(25)30/h9-11,21,24,29,32-33,42H,12-20,22-23H2,1-8H3,(H,46,47)/t29-,32-,33+,38-,39+,40+,41-/m0/s1
InChIKeyMVMWIJMMJOGXPC-CXAHALKTSA-N
XLogP8.91
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.92
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2[nH]cc(CCn3nnc4c3C(C)(C)[C@@H]3CC[C@]5(C)[C@H](CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]65C)[C@@]3(C)C4)c2c1.
What is the InChIKey of (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?
The InChIKey is MVMWIJMMJOGXPC-CXAHALKTSA-N. The full InChI is InChI=1S/C41H56N4O3/c1-36(2)16-18-41(35(46)47)19-17-39(6)28(29(41)22-36)10-12-33-38(5)23-31-34(37(3,4)32(38)13-15-40(33,39)7)45(44-43-31)20-14-25-24-42-30-11-9-26(48-8)21-27(25)30/h9-11,21,24,29,32-33,42H,12-20,22-23H2,1-8H3,(H,46,47)/t29-,32-,33+,38-,39+,40+,41-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 652.92 g/mol, XLogP of 8.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164617731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).