[(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate

C32H48ClN3O7 — CID 144648048

About [(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate

[(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate (PubChem CID 144648048) has the molecular formula C32H48ClN3O7 and a molecular weight of 622.20 g/mol. Its IUPAC name is [(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate
• PubChem CID: 144648048
• Molecular Formula: C32H48ClN3O7
• Molecular Weight: 622.20 g/mol
• Exact Mass: 621.32
• IUPAC Name: [(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate
• SMILES: CNC(=O)C[C@H](OC(=O)C(C)NC)C1(C)OC1[C@H](C)C(CC(C/C=C/C=C(\C)Cc1ccc(Cl)c(OC)c1)NC)OC=O
• InChI: InChI=1S/C32H48ClN3O7/c1-20(15-23-13-14-25(33)27(16-23)40-8)11-9-10-12-24(35-6)17-26(41-19-37)21(2)30-32(4,43-30)28(18-29(38)36-7)42-31(39)22(3)34-5/h9-11,13-14,16,19,21-22,24,26,28,30,34-35H,12,15,17-18H2,1-8H3,(H,36,38)/b10-9+,20-11+/t21-,22?,24?,26?,28+,30?,32?/m1/s1
• InChIKey: WKQSQMMZWMXQRF-SNWSPOTBSA-N
• XLogP: 3.75
• TPSA: 127.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.20
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate?

The IUPAC name of [(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate (CID 144648048) is [(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate.

What is the SMILES notation for [(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate?

The canonical SMILES for [(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate is CNC(=O)C[C@H](OC(=O)C(C)NC)C1(C)OC1[C@H](C)C(CC(C/C=C/C=C(\C)Cc1ccc(Cl)c(OC)c1)NC)OC=O.

What is the InChIKey of [(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate?

The InChIKey is WKQSQMMZWMXQRF-SNWSPOTBSA-N. The full InChI is InChI=1S/C32H48ClN3O7/c1-20(15-23-13-14-25(33)27(16-23)40-8)11-9-10-12-24(35-6)17-26(41-19-37)21(2)30-32(4,43-30)28(18-29(38)36-7)42-31(39)22(3)34-5/h9-11,13-14,16,19,21-22,24,26,28,30,34-35H,12,15,17-18H2,1-8H3,(H,36,38)/b10-9+,20-11+/t21-,22?,24?,26?,28+,30?,32?/m1/s1.

What are the key properties of [(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate?

[(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate has a molecular weight of 622.20 g/mol, XLogP of 3.75, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate is sourced from PubChem (CID 144648048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).