1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate

C57H78N2O16 — CID 162260851

About 1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate

1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate (PubChem CID 162260851) has the molecular formula C57H78N2O16 and a molecular weight of 1047.25 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate
• PubChem CID: 162260851
• Molecular Formula: C57H78N2O16
• Molecular Weight: 1047.25 g/mol
• Exact Mass: 1046.54
• IUPAC Name: 1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate
• SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O.C=C1C(=O)[C@]23[C@H](OC(=O)C4CCNCC4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
• InChI: InChI=1S/C31H43NO9.C26H35NO7/c1-16-18-7-8-19-29-15-39-31(38,23(35)21(29)28(5,6)12-9-20(29)33)30(19,22(16)34)24(18)40-25(36)17-10-13-32(14-11-17)26(37)41-27(2,3)4;1-13-15-4-5-16-24-12-33-26(32,20(30)18(24)23(2,3)9-6-17(24)28)25(16,19(13)29)21(15)34-22(31)14-7-10-27-11-8-14/h17-19,21,23-24,35,38H,1,7-15H2,2-6H3;14-16,18,20-21,27,30,32H,1,4-12H2,2-3H3/t18-,19-,21+,23-,24+,29+,30-,31-;15-,16-,18+,20-,21+,24+,25-,26-/m00/s1
• InChIKey: ZZFQPSXRDPVIJU-NPUGSXNVSA-N
• XLogP: 3.92
• TPSA: 261.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.25
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate?

The IUPAC name of 1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate (CID 162260851) is 1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate.

What is the SMILES notation for 1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate?

The canonical SMILES for 1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate is C=C1C(=O)[C@]23[C@H](OC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O.C=C1C(=O)[C@]23[C@H](OC(=O)C4CCNCC4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O.

What is the InChIKey of 1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate?

The InChIKey is ZZFQPSXRDPVIJU-NPUGSXNVSA-N. The full InChI is InChI=1S/C31H43NO9.C26H35NO7/c1-16-18-7-8-19-29-15-39-31(38,23(35)21(29)28(5,6)12-9-20(29)33)30(19,22(16)34)24(18)40-25(36)17-10-13-32(14-11-17)26(37)41-27(2,3)4;1-13-15-4-5-16-24-12-33-26(32,20(30)18(24)23(2,3)9-6-17(24)28)25(16,19(13)29)21(15)34-22(31)14-7-10-27-11-8-14/h17-19,21,23-24,35,38H,1,7-15H2,2-6H3;14-16,18,20-21,27,30,32H,1,4-12H2,2-3H3/t18-,19-,21+,23-,24+,29+,30-,31-;15-,16-,18+,20-,21+,24+,25-,26-/m00/s1.

What are the key properties of 1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate?

1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate has a molecular weight of 1047.25 g/mol, XLogP of 3.92, 4 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-4-carboxylate is sourced from PubChem (CID 162260851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).