(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C33H44ClNO6 — CID 101196054

IUPAC(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)CN(Cc4ccccc4Cl)C[C@@H]2O)[C@]13C(=O)O
InChIInChI=1S/C33H44ClNO6/c1-19(2)26-11-23-12-31(17-36)25-10-9-20(3)24(25)13-32(23,33(26,31)30(38)39)18-40-29-28(37)16-35(14-21(4)41-29)15-22-7-5-6-8-27(22)34/h5-8,11,17,19-21,23-25,28-29,37H,9-10,12-16,18H2,1-4H3,(H,38,39)/t20-,21-,23+,24-,25-,28+,29-,31+,32+,33+/m1/s1
InChIKeyISYYOEHRVDZELX-FRCDAUJBSA-N
MW586.17 g/mol
LogP5.19
Rot. Bonds8

About (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 101196054) has the molecular formula C33H44ClNO6 and a molecular weight of 586.17 g/mol. Its IUPAC name is (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID101196054
Molecular FormulaC33H44ClNO6
Molecular Weight586.17 g/mol
Exact Mass585.29
IUPAC Name(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)CN(Cc4ccccc4Cl)C[C@@H]2O)[C@]13C(=O)O
InChIInChI=1S/C33H44ClNO6/c1-19(2)26-11-23-12-31(17-36)25-10-9-20(3)24(25)13-32(23,33(26,31)30(38)39)18-40-29-28(37)16-35(14-21(4)41-29)15-22-7-5-6-8-27(22)34/h5-8,11,17,19-21,23-25,28-29,37H,9-10,12-16,18H2,1-4H3,(H,38,39)/t20-,21-,23+,24-,25-,28+,29-,31+,32+,33+/m1/s1
InChIKeyISYYOEHRVDZELX-FRCDAUJBSA-N
XLogP5.19
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.17
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-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,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 101196054) is (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)CN(Cc4ccccc4Cl)C[C@@H]2O)[C@]13C(=O)O.
What is the InChIKey of (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is ISYYOEHRVDZELX-FRCDAUJBSA-N. The full InChI is InChI=1S/C33H44ClNO6/c1-19(2)26-11-23-12-31(17-36)25-10-9-20(3)24(25)13-32(23,33(26,31)30(38)39)18-40-29-28(37)16-35(14-21(4)41-29)15-22-7-5-6-8-27(22)34/h5-8,11,17,19-21,23-25,28-29,37H,9-10,12-16,18H2,1-4H3,(H,38,39)/t20-,21-,23+,24-,25-,28+,29-,31+,32+,33+/m1/s1.
What are the key properties of (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 586.17 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,6S,7R)-4-[(2-chlorophenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 101196054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).