[6-acetyloxy-10,16,29-trihydroxy-11-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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

C68H99N3O12S2 — CID 162825376

IUPAC[6-acetyloxy-10,16,29-trihydroxy-11-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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
SMILESCC(=O)OC1CC(OC(=O)C23CCCCC2CCC(=O)N3)C2(CCNCC2)C2c3ccc(O)c4c3C(CC2C#CCC2CC(C)(O)CSSCC(NCC(Cc3ccc(O)cc3)CC(C)CCCCO)C(O)CCC21)C(C1(CO)CCCC1)CO4
InChIInChI=1S/C68H99N3O12S2/c1-43(11-5-9-32-72)33-46(34-45-15-18-50(75)19-16-45)38-70-55-40-84-85-42-65(3,80)37-48-13-10-12-47-35-53-54(66(41-73)25-7-8-26-66)39-81-63-57(77)23-21-52(61(53)63)62(47)67(28-30-69-31-29-67)59(36-58(82-44(2)74)51(48)20-22-56(55)76)83-64(79)68-27-6-4-14-49(68)17-24-60(78)71-68/h15-16,18-19,21,23,43,46-49,51,53-56,58-59,62,69-70,72-73,75-77,80H,4-9,11,13-14,17,20,22,24-42H2,1-3H3,(H,71,78)
InChIKeyJKGMLJRLEIYOLS-UHFFFAOYSA-N
MW1214.68 g/mol
LogP9.61
Rot. Bonds16

About [6-acetyloxy-10,16,29-trihydroxy-11-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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 162825376) has the molecular formula C68H99N3O12S2 and a molecular weight of 1214.68 g/mol. Its IUPAC name is [6-acetyloxy-10,16,29-trihydroxy-11-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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 CID162825376
Molecular FormulaC68H99N3O12S2
Molecular Weight1214.68 g/mol
Exact Mass1213.67
IUPAC Name[6-acetyloxy-10,16,29-trihydroxy-11-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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
SMILESCC(=O)OC1CC(OC(=O)C23CCCCC2CCC(=O)N3)C2(CCNCC2)C2c3ccc(O)c4c3C(CC2C#CCC2CC(C)(O)CSSCC(NCC(Cc3ccc(O)cc3)CC(C)CCCCO)C(O)CCC21)C(C1(CO)CCCC1)CO4
InChIInChI=1S/C68H99N3O12S2/c1-43(11-5-9-32-72)33-46(34-45-15-18-50(75)19-16-45)38-70-55-40-84-85-42-65(3,80)37-48-13-10-12-47-35-53-54(66(41-73)25-7-8-26-66)39-81-63-57(77)23-21-52(61(53)63)62(47)67(28-30-69-31-29-67)59(36-58(82-44(2)74)51(48)20-22-56(55)76)83-64(79)68-27-6-4-14-49(68)17-24-60(78)71-68/h15-16,18-19,21,23,43,46-49,51,53-56,58-59,62,69-70,72-73,75-77,80H,4-9,11,13-14,17,20,22,24-42H2,1-3H3,(H,71,78)
InChIKeyJKGMLJRLEIYOLS-UHFFFAOYSA-N
XLogP9.61
TPSA236.37 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001214.68
LogP ≤ 59.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

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'}

Analyze [6-acetyloxy-10,16,29-trihydroxy-11-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-10,16,29-trihydroxy-11-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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 162825376) is [6-acetyloxy-10,16,29-trihydroxy-11-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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(NCC(Cc3ccc(O)cc3)CC(C)CCCCO)C(O)CCC21)C(C1(CO)CCCC1)CO4.
What is the InChIKey of [6-acetyloxy-10,16,29-trihydroxy-11-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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 JKGMLJRLEIYOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H99N3O12S2/c1-43(11-5-9-32-72)33-46(34-45-15-18-50(75)19-16-45)38-70-55-40-84-85-42-65(3,80)37-48-13-10-12-47-35-53-54(66(41-73)25-7-8-26-66)39-81-63-57(77)23-21-52(61(53)63)62(47)67(28-30-69-31-29-67)59(36-58(82-44(2)74)51(48)20-22-56(55)76)83-64(79)68-27-6-4-14-49(68)17-24-60(78)71-68/h15-16,18-19,21,23,43,46-49,51,53-56,58-59,62,69-70,72-73,75-77,80H,4-9,11,13-14,17,20,22,24-42H2,1-3H3,(H,71,78).
What are the key properties of [6-acetyloxy-10,16,29-trihydroxy-11-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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 1214.68 g/mol, XLogP of 9.61, 16 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-[[8-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methyloctyl]amino]-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 162825376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).