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

C32H43N3O9 — CID 90864232

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

[(1S,2S,17S,18S)-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-4,6(24),7,9,13,15,19(23)-heptaen-18-yl] carbamate (PubChem CID 90864232) has the molecular formula C32H43N3O9 and a molecular weight of 613.71 g/mol. Its IUPAC name is [(1S,2S,17S,18S)-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-4,6(24),7,9,13,15,19(23)-heptaen-18-yl] carbamate.

Molecular Properties

• Compound Name: [(1S,2S,17S,18S)-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-4,6(24),7,9,13,15,19(23)-heptaen-18-yl] carbamate
• PubChem CID: 90864232
• Molecular Formula: C32H43N3O9
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.30
• IUPAC Name: [(1S,2S,17S,18S)-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-4,6(24),7,9,13,15,19(23)-heptaen-18-yl] carbamate
• SMILES: CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c(N3CCCC3)c(c2O)C=C(C)C[C@H](OC)[C@H]2OC(O)C(=CC2C)[C@@H]1OC(N)=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/h8-10,13,15-16,19,24-25,28-29,31,36-37,39H,6-7,11-12,14H2,1-5H3,(H2,33,40)(H,34,38)/t19?,24-,25-,28-,29-,31?/m0/s1
• InChIKey: QUZOZHUUDLGNPR-YWKLSHSWSA-N
• XLogP: 3.72
• TPSA: 173.04 Ų
• H-Bond Donors: 5
• 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	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,17S,18S)-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-4,6(24),7,9,13,15,19(23)-heptaen-18-yl] carbamate (CID 90864232) is [(1S,2S,17S,18S)-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-4,6(24),7,9,13,15,19(23)-heptaen-18-yl] carbamate.

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

The canonical SMILES for [(1S,2S,17S,18S)-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-4,6(24),7,9,13,15,19(23)-heptaen-18-yl] carbamate is CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c(N3CCCC3)c(c2O)C=C(C)C[C@H](OC)[C@H]2OC(O)C(=CC2C)[C@@H]1OC(N)=O.

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

The InChIKey is QUZOZHUUDLGNPR-YWKLSHSWSA-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/h8-10,13,15-16,19,24-25,28-29,31,36-37,39H,6-7,11-12,14H2,1-5H3,(H2,33,40)(H,34,38)/t19?,24-,25-,28-,29-,31?/m0/s1.

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

[(1S,2S,17S,18S)-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-4,6(24),7,9,13,15,19(23)-heptaen-18-yl] carbamate has a molecular weight of 613.71 g/mol, XLogP of 3.72, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,17S,18S)-8,20,24-trihydroxy-2,17-dimethoxy-4,13,22-trimethyl-12-oxo-7-pyrrolidin-1-yl-21-oxa-11-azatricyclo[17.2.2.16,10]tetracosa-4,6(24),7,9,13,15,19(23)-heptaen-18-yl] carbamate is sourced from PubChem (CID 90864232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).