[6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C70H101N3O12S2 — CID 162824676

About [6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

[6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 162824676) has the molecular formula C70H101N3O12S2 and a molecular weight of 1240.72 g/mol. Its IUPAC name is [6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

Molecular Properties

• Compound Name: [6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• PubChem CID: 162824676
• Molecular Formula: C70H101N3O12S2
• Molecular Weight: 1240.72 g/mol
• Exact Mass: 1239.68
• IUPAC Name: [6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• SMILES: CC(=O)OC1CC(OC(=O)C23CCCCC2CCC(=O)N3)C2(CCNCC2)C2c3ccc(O)c4c3C(CC2C#CCC2CC(C)(O)CSSCC(NCC3CC(C)(CCCCO)CCC3c3ccc(O)cc3)C(O)CCC21)C(C1(CO)CCCC1)CO4
• InChI: InChI=1S/C70H101N3O12S2/c1-44(76)84-59-36-60(85-65(81)70-28-5-4-13-49(70)16-23-61(80)73-70)69(30-32-71-33-31-69)63-46(35-54-55(68(42-75)26-6-7-27-68)40-83-64-58(79)22-20-53(63)62(54)64)11-10-12-47-38-67(3,82)43-87-86-41-56(57(78)21-19-52(47)59)72-39-48-37-66(2,25-8-9-34-74)29-24-51(48)45-14-17-50(77)18-15-45/h14-15,17-18,20,22,46-49,51-52,54-57,59-60,63,71-72,74-75,77-79,82H,4-9,12-13,16,19,21,23-43H2,1-3H3,(H,73,80)
• InChIKey: NNXXKIWQHPHJFA-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 236.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1240.72
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The IUPAC name of [6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 162824676) is [6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

What is the SMILES notation for [6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The canonical SMILES for [6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is CC(=O)OC1CC(OC(=O)C23CCCCC2CCC(=O)N3)C2(CCNCC2)C2c3ccc(O)c4c3C(CC2C#CCC2CC(C)(O)CSSCC(NCC3CC(C)(CCCCO)CCC3c3ccc(O)cc3)C(O)CCC21)C(C1(CO)CCCC1)CO4.

What is the InChIKey of [6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The InChIKey is NNXXKIWQHPHJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H101N3O12S2/c1-44(76)84-59-36-60(85-65(81)70-28-5-4-13-49(70)16-23-61(80)73-70)69(30-32-71-33-31-69)63-46(35-54-55(68(42-75)26-6-7-27-68)40-83-64-58(79)22-20-53(63)62(54)64)11-10-12-47-38-67(3,82)43-87-86-41-56(57(78)21-19-52(47)59)72-39-48-37-66(2,25-8-9-34-74)29-24-51(48)45-14-17-50(77)18-15-45/h14-15,17-18,20,22,46-49,51-52,54-57,59-60,63,71-72,74-75,77-79,82H,4-9,12-13,16,19,21,23-43H2,1-3H3,(H,73,80).

What are the key properties of [6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

[6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate has a molecular weight of 1240.72 g/mol, XLogP of 10.32, 13 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-acetyloxy-10,16,29-trihydroxy-11-[[5-(4-hydroxybutyl)-2-(4-hydroxyphenyl)-5-methylcyclohexyl]methylamino]-25-[1-(hydroxymethyl)cyclopentyl]-16-methylspiro[27-oxa-13,14-dithiapentacyclo[22.7.1.02,22.07,18.028,32]dotriaconta-1(32),28,30-trien-20-yne-3,4'-piperidine]-4-yl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is sourced from PubChem (CID 162824676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).