[(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate

C32H43N3O9 — CID 59854457

About [(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate

[(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate (PubChem CID 59854457) has the molecular formula C32H43N3O9 and a molecular weight of 613.71 g/mol. Its IUPAC name is [(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate.

Molecular Properties

• Compound Name: [(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate
• PubChem CID: 59854457
• Molecular Formula: C32H43N3O9
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.30
• IUPAC Name: [(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N3CCCC3)=C(C[C@@H](C)C[C@H](OC)[C@H]3OC(O)C(=CC3C)[C@@H]1OC(N)=O)C2=O
• InChI: InChI=1S/C32H43N3O9/c1-17-13-20-26(35-11-6-7-12-35)23(36)16-22(27(20)37)34-30(38)18(2)9-8-10-24(41-4)29(44-32(33)40)21-15-19(3)28(43-31(21)39)25(14-17)42-5/h8-10,15-17,19,24-25,28-29,31,39H,6-7,11-14H2,1-5H3,(H2,33,40)(H,34,38)/b10-8-,18-9+/t17-,19?,24+,25+,28+,29+,31?/m1/s1
• InChIKey: GDLMCIUCMJXLKU-UHJBRDMASA-N
• XLogP: 2.19
• TPSA: 166.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate?

The IUPAC name of [(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate (CID 59854457) is [(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate.

What is the SMILES notation for [(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate?

The canonical SMILES for [(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N3CCCC3)=C(C[C@@H](C)C[C@H](OC)[C@H]3OC(O)C(=CC3C)[C@@H]1OC(N)=O)C2=O.

What is the InChIKey of [(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate?

The InChIKey is GDLMCIUCMJXLKU-UHJBRDMASA-N. The full InChI is InChI=1S/C32H43N3O9/c1-17-13-20-26(35-11-6-7-12-35)23(36)16-22(27(20)37)34-30(38)18(2)9-8-10-24(41-4)29(44-32(33)40)21-15-19(3)28(43-31(21)39)25(14-17)42-5/h8-10,15-17,19,24-25,28-29,31,39H,6-7,11-14H2,1-5H3,(H2,33,40)(H,34,38)/b10-8-,18-9+/t17-,19?,24+,25+,28+,29+,31?/m1/s1.

What are the key properties of [(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate?

[(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate has a molecular weight of 613.71 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R,13E,15Z,17S,18S)-20-hydroxy-2,17-dimethoxy-4,13,22-trimethyl-8,12,24-trioxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-6,9,13,15,19(23)-pentaen-18-yl] carbamate is sourced from PubChem (CID 59854457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).