prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate

C38H47N3O10 — CID 11320034

About prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate

prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate (PubChem CID 11320034) has the molecular formula C38H47N3O10 and a molecular weight of 705.81 g/mol. Its IUPAC name is prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate
• PubChem CID: 11320034
• Molecular Formula: C38H47N3O10
• Molecular Weight: 705.81 g/mol
• Exact Mass: 705.33
• IUPAC Name: prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate
• SMILES: C=CCOC(=O)N[C@@H](Cc1cc(C)c(OC)c(OCC=C)c1)C(C#N)N1[C@@H]2COC(C)(C)O[C@@H]2c2c(OCC=C)c(C)c3c(c2[C@@H]1CO)OCO3
• InChI: InChI=1S/C38H47N3O10/c1-9-12-45-29-17-24(15-22(4)32(29)44-8)16-25(40-37(43)47-14-11-3)26(18-39)41-27(19-42)30-31(35-28(41)20-50-38(6,7)51-35)33(46-13-10-2)23(5)34-36(30)49-21-48-34/h9-11,15,17,25-28,35,42H,1-3,12-14,16,19-21H2,4-8H3,(H,40,43)/t25-,26?,27-,28+,35-/m0/s1
• InChIKey: GITAFSBXAXBNQX-OXPIOHQQSA-N
• XLogP: 5.13
• TPSA: 150.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.81
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate?

The IUPAC name of prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate (CID 11320034) is prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate.

What is the SMILES notation for prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate?

The canonical SMILES for prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate is C=CCOC(=O)N[C@@H](Cc1cc(C)c(OC)c(OCC=C)c1)C(C#N)N1[C@@H]2COC(C)(C)O[C@@H]2c2c(OCC=C)c(C)c3c(c2[C@@H]1CO)OCO3.

What is the InChIKey of prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate?

The InChIKey is GITAFSBXAXBNQX-OXPIOHQQSA-N. The full InChI is InChI=1S/C38H47N3O10/c1-9-12-45-29-17-24(15-22(4)32(29)44-8)16-25(40-37(43)47-14-11-3)26(18-39)41-27(19-42)30-31(35-28(41)20-50-38(6,7)51-35)33(46-13-10-2)23(5)34-36(30)49-21-48-34/h9-11,15,17,25-28,35,42H,1-3,12-14,16,19-21H2,4-8H3,(H,40,43)/t25-,26?,27-,28+,35-/m0/s1.

What are the key properties of prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate?

prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate has a molecular weight of 705.81 g/mol, XLogP of 5.13, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[(2S)-1-cyano-1-[(2R,7R,9R)-9-(hydroxymethyl)-4,4,16-trimethyl-17-prop-2-enoxy-3,5,12,14-tetraoxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),10,15-trien-8-yl]-3-(4-methoxy-3-methyl-5-prop-2-enoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 11320034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).