(1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyanomethyl)-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

C29H42N2O6 — CID 10301356

IUPAC(1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyanomethyl)-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(CC#N)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/C29H42N2O6/c1-17(2)23-10-20-11-27(15-32)22-7-6-18(3)21(22)12-28(20,29(23,27)26(33)34)16-36-25-14-31(9-8-30)13-24(35-5)19(4)37-25/h10,15,17-22,24-25H,6-7,9,11-14,16H2,1-5H3,(H,33,34)/t18-,19-,20?,21-,22-,24+,25-,27+,28?,29+/m1/s1
InChIKeyZTHYHKQHHWBMMB-GWJKFJJJSA-N
MW514.66 g/mol
LogP3.51
Rot. Bonds8

About (1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyanomethyl)-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-(cyanomethyl)-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 10301356) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is (1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyanomethyl)-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-(cyanomethyl)-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 CID10301356
Molecular FormulaC29H42N2O6
Molecular Weight514.66 g/mol
Exact Mass514.30
IUPAC Name(1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyanomethyl)-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(CC#N)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/C29H42N2O6/c1-17(2)23-10-20-11-27(15-32)22-7-6-18(3)21(22)12-28(20,29(23,27)26(33)34)16-36-25-14-31(9-8-30)13-24(35-5)19(4)37-25/h10,15,17-22,24-25H,6-7,9,11-14,16H2,1-5H3,(H,33,34)/t18-,19-,20?,21-,22-,24+,25-,27+,28?,29+/m1/s1
InChIKeyZTHYHKQHHWBMMB-GWJKFJJJSA-N
XLogP3.51
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyanomethyl)-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-(cyanomethyl)-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-(cyanomethyl)-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 10301356) is (1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyanomethyl)-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-(cyanomethyl)-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-(cyanomethyl)-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(CC#N)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-(cyanomethyl)-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 ZTHYHKQHHWBMMB-GWJKFJJJSA-N. The full InChI is InChI=1S/C29H42N2O6/c1-17(2)23-10-20-11-27(15-32)22-7-6-18(3)21(22)12-28(20,29(23,27)26(33)34)16-36-25-14-31(9-8-30)13-24(35-5)19(4)37-25/h10,15,17-22,24-25H,6-7,9,11-14,16H2,1-5H3,(H,33,34)/t18-,19-,20?,21-,22-,24+,25-,27+,28?,29+/m1/s1.
What are the key properties of (1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyanomethyl)-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-(cyanomethyl)-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 514.66 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R,9S)-2-[[(2R,6S,7R)-4-(cyanomethyl)-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 10301356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).