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

C31H47NO6 — CID 10119243

IUPAC(1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCO[C@H]1CN(CC2CC2)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)O[C@@H]1C
InChIInChI=1S/C31H47NO6/c1-18(2)25-10-22-11-29(16-33)24-9-6-19(3)23(24)12-30(22,31(25,29)28(34)35)17-37-27-15-32(13-21-7-8-21)14-26(36-5)20(4)38-27/h10,16,18-24,26-27H,6-9,11-15,17H2,1-5H3,(H,34,35)/t19-,20-,22?,23-,24-,26+,27-,29+,30?,31+/m1/s1
InChIKeyIYPRWYRCWAAPDB-OQOUGKJGSA-N
MW529.72 g/mol
LogP4.40
Rot. Bonds9

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

(1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-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 10119243) has the molecular formula C31H47NO6 and a molecular weight of 529.72 g/mol. Its IUPAC name is (1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-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,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID10119243
Molecular FormulaC31H47NO6
Molecular Weight529.72 g/mol
Exact Mass529.34
IUPAC Name(1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCO[C@H]1CN(CC2CC2)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)O[C@@H]1C
InChIInChI=1S/C31H47NO6/c1-18(2)25-10-22-11-29(16-33)24-9-6-19(3)23(24)12-30(22,31(25,29)28(34)35)17-37-27-15-32(13-21-7-8-21)14-26(36-5)20(4)38-27/h10,16,18-24,26-27H,6-9,11-15,17H2,1-5H3,(H,34,35)/t19-,20-,22?,23-,24-,26+,27-,29+,30?,31+/m1/s1
InChIKeyIYPRWYRCWAAPDB-OQOUGKJGSA-N
XLogP4.40
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.72
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-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,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 10119243) is (1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-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,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-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,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CO[C@H]1CN(CC2CC2)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)O[C@@H]1C.
What is the InChIKey of (1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-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 IYPRWYRCWAAPDB-OQOUGKJGSA-N. The full InChI is InChI=1S/C31H47NO6/c1-18(2)25-10-22-11-29(16-33)24-9-6-19(3)23(24)12-30(22,31(25,29)28(34)35)17-37-27-15-32(13-21-7-8-21)14-26(36-5)20(4)38-27/h10,16,18-24,26-27H,6-9,11-15,17H2,1-5H3,(H,34,35)/t19-,20-,22?,23-,24-,26+,27-,29+,30?,31+/m1/s1.
What are the key properties of (1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-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 529.72 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyclopropylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-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 10119243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).