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

C53H77NO13 — CID 158655767

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

1-O-tert-butyl 4-O-[(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10-dihydroxy-12,12,15-trimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12,15-trimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (PubChem CID 158655767) has the molecular formula C53H77NO13 and a molecular weight of 936.19 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10-dihydroxy-12,12,15-trimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12,15-trimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.

Molecular Properties

• Compound Name: 1-O-tert-butyl 4-O-[(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10-dihydroxy-12,12,15-trimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12,15-trimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
• PubChem CID: 158655767
• Molecular Formula: C53H77NO13
• Molecular Weight: 936.19 g/mol
• Exact Mass: 935.54
• IUPAC Name: 1-O-tert-butyl 4-O-[(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10-dihydroxy-12,12,15-trimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12,15-trimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
• SMILES: C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2C.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)CC[C@@H]2C
• InChI: InChI=1S/C32H47NO8.C21H30O5/c1-17-10-13-29(6,7)22-24(35)32(38)31-21(30(17,22)16-39-32)9-8-20(18(2)23(31)34)25(31)40-26(36)19-11-14-33(15-12-19)27(37)41-28(3,4)5;1-10-7-8-18(3,4)14-17(24)21(25)20-13(19(10,14)9-26-21)6-5-12(16(20)23)11(2)15(20)22/h17,19-22,24-25,35,38H,2,8-16H2,1,3-7H3;10,12-14,16-17,23-25H,2,5-9H2,1,3-4H3/t17-,20-,21-,22+,24-,25+,30-,31-,32-;10-,12-,13-,14+,16+,17-,19-,20-,21-/m00/s1
• InChIKey: ICCQUDMNRUNMGL-BPMOBOLBSA-N
• XLogP: 5.50
• TPSA: 209.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.19
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-O-tert-butyl 4-O-[(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10-dihydroxy-12,12,15-trimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12,15-trimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (CID 158655767) is 1-O-tert-butyl 4-O-[(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10-dihydroxy-12,12,15-trimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12,15-trimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.

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

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

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

The InChIKey is ICCQUDMNRUNMGL-BPMOBOLBSA-N. The full InChI is InChI=1S/C32H47NO8.C21H30O5/c1-17-10-13-29(6,7)22-24(35)32(38)31-21(30(17,22)16-39-32)9-8-20(18(2)23(31)34)25(31)40-26(36)19-11-14-33(15-12-19)27(37)41-28(3,4)5;1-10-7-8-18(3,4)14-17(24)21(25)20-13(19(10,14)9-26-21)6-5-12(16(20)23)11(2)15(20)22/h17,19-22,24-25,35,38H,2,8-16H2,1,3-7H3;10,12-14,16-17,23-25H,2,5-9H2,1,3-4H3/t17-,20-,21-,22+,24-,25+,30-,31-,32-;10-,12-,13-,14+,16+,17-,19-,20-,21-/m00/s1.

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

1-O-tert-butyl 4-O-[(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10-dihydroxy-12,12,15-trimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12,15-trimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one has a molecular weight of 936.19 g/mol, XLogP of 5.50, 2 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-[(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10-dihydroxy-12,12,15-trimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] piperidine-1,4-dicarboxylate;(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12,15-trimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one is sourced from PubChem (CID 158655767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).