[(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C70H101N3O12S2 — CID 162824677

IUPAC[(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](OC(=O)[C@]23CCCC[C@H]2CCC(=O)N3)C2(CCNCC2)[C@H]2c3ccc(O)c4c3[C@H](C[C@@H]2C#CC[C@H]2C[C@@](C)(O)CSSC[C@H](NC[C@@H]3C[C@](C)(CCCCO)CC[C@@H]3c3ccc(O)cc3)[C@H](O)CC[C@H]21)[C@H](C1(CO)CCCC1)CO4
InChIInChI=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)/t46-,47-,48-,49-,51+,52+,54+,55+,56-,57+,59-,60+,63+,66+,67+,70-/m0/s1
InChIKeyNNXXKIWQHPHJFA-IHCRPXGXSA-N
MW1240.72 g/mol
LogP10.32
Rot. Bonds13

About [(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

[(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 162824677) has the molecular formula C70H101N3O12S2 and a molecular weight of 1240.72 g/mol. Its IUPAC name is [(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

Molecular Properties

Compound Name[(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
PubChem CID162824677
Molecular FormulaC70H101N3O12S2
Molecular Weight1240.72 g/mol
Exact Mass1239.68
IUPAC Name[(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](OC(=O)[C@]23CCCC[C@H]2CCC(=O)N3)C2(CCNCC2)[C@H]2c3ccc(O)c4c3[C@H](C[C@@H]2C#CC[C@H]2C[C@@](C)(O)CSSC[C@H](NC[C@@H]3C[C@](C)(CCCCO)CC[C@@H]3c3ccc(O)cc3)[C@H](O)CC[C@H]21)[C@H](C1(CO)CCCC1)CO4
InChIInChI=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)/t46-,47-,48-,49-,51+,52+,54+,55+,56-,57+,59-,60+,63+,66+,67+,70-/m0/s1
InChIKeyNNXXKIWQHPHJFA-IHCRPXGXSA-N
XLogP10.32
TPSA236.37 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001240.72
LogP ≤ 510.32
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 [(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-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 [(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The IUPAC name of [(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 162824677) is [(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.
What is the SMILES notation for [(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The canonical SMILES for [(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is CC(=O)O[C@H]1C[C@@H](OC(=O)[C@]23CCCC[C@H]2CCC(=O)N3)C2(CCNCC2)[C@H]2c3ccc(O)c4c3[C@H](C[C@@H]2C#CC[C@H]2C[C@@](C)(O)CSSC[C@H](NC[C@@H]3C[C@](C)(CCCCO)CC[C@@H]3c3ccc(O)cc3)[C@H](O)CC[C@H]21)[C@H](C1(CO)CCCC1)CO4.
What is the InChIKey of [(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The InChIKey is NNXXKIWQHPHJFA-IHCRPXGXSA-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)/t46-,47-,48-,49-,51+,52+,54+,55+,56-,57+,59-,60+,63+,66+,67+,70-/m0/s1.
What are the key properties of [(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
[(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-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 [(2R,4R,6S,7R,10R,11R,16R,18S,22S,24R,25R)-6-acetyloxy-10,16,29-trihydroxy-11-[[(1R,2S,5R)-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] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is sourced from PubChem (CID 162824677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).