(1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one

C60H69NO8 — CID 162823492

IUPAC(1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one
SMILESCCCCC[C@@H]1C(=O)C[C@H](c2cc(OC)c(O)cc2CO)[C@H](Cc2ccccc2)C#C[C@H]2CN[C@H]3C[C@H]4C=C5C=C[C@@H](O)C[C@@H]5C5=C[C@@H]6CCC[C@]67C[C@@]54[C@@H]4C[C@H]7c5cc(O)c(O)cc5[C@]34[C@H]2[C@H]1O
InChIInChI=1S/C60H69NO8/c1-3-4-6-13-41-49(64)25-42(43-27-53(69-2)52(67)21-37(43)31-62)34(19-33-10-7-5-8-11-33)14-15-36-30-61-55-23-39-20-35-16-17-40(63)24-44(35)47-22-38-12-9-18-58(38)32-59(39,47)54-29-46(58)45-26-50(65)51(66)28-48(45)60(54,55)56(36)57(41)68/h5,7-8,10-11,16-17,20-22,26-28,34,36,38-42,44,46,54-57,61-63,65-68H,3-4,6,9,12-13,18-19,23-25,29-32H2,1-2H3/t34-,36-,38-,39+,40+,41+,42-,44-,46-,54-,55-,56+,57-,58-,59-,60+/m0/s1
InChIKeyXZICHCXKLPPNPE-VEGZRCGYSA-N
MW932.21 g/mol
LogP9.04
Rot. Bonds9

About (1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one

(1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one (PubChem CID 162823492) has the molecular formula C60H69NO8 and a molecular weight of 932.21 g/mol. Its IUPAC name is (1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one.

Molecular Properties

Compound Name(1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one
PubChem CID162823492
Molecular FormulaC60H69NO8
Molecular Weight932.21 g/mol
Exact Mass931.50
IUPAC Name(1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one
SMILESCCCCC[C@@H]1C(=O)C[C@H](c2cc(OC)c(O)cc2CO)[C@H](Cc2ccccc2)C#C[C@H]2CN[C@H]3C[C@H]4C=C5C=C[C@@H](O)C[C@@H]5C5=C[C@@H]6CCC[C@]67C[C@@]54[C@@H]4C[C@H]7c5cc(O)c(O)cc5[C@]34[C@H]2[C@H]1O
InChIInChI=1S/C60H69NO8/c1-3-4-6-13-41-49(64)25-42(43-27-53(69-2)52(67)21-37(43)31-62)34(19-33-10-7-5-8-11-33)14-15-36-30-61-55-23-39-20-35-16-17-40(63)24-44(35)47-22-38-12-9-18-58(38)32-59(39,47)54-29-46(58)45-26-50(65)51(66)28-48(45)60(54,55)56(36)57(41)68/h5,7-8,10-11,16-17,20-22,26-28,34,36,38-42,44,46,54-57,61-63,65-68H,3-4,6,9,12-13,18-19,23-25,29-32H2,1-2H3/t34-,36-,38-,39+,40+,41+,42-,44-,46-,54-,55-,56+,57-,58-,59-,60+/m0/s1
InChIKeyXZICHCXKLPPNPE-VEGZRCGYSA-N
XLogP9.04
TPSA159.71 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.21
LogP ≤ 59.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one?
The IUPAC name of (1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one (CID 162823492) is (1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one.
What is the SMILES notation for (1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one?
The canonical SMILES for (1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one is CCCCC[C@@H]1C(=O)C[C@H](c2cc(OC)c(O)cc2CO)[C@H](Cc2ccccc2)C#C[C@H]2CN[C@H]3C[C@H]4C=C5C=C[C@@H](O)C[C@@H]5C5=C[C@@H]6CCC[C@]67C[C@@]54[C@@H]4C[C@H]7c5cc(O)c(O)cc5[C@]34[C@H]2[C@H]1O.
What is the InChIKey of (1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one?
The InChIKey is XZICHCXKLPPNPE-VEGZRCGYSA-N. The full InChI is InChI=1S/C60H69NO8/c1-3-4-6-13-41-49(64)25-42(43-27-53(69-2)52(67)21-37(43)31-62)34(19-33-10-7-5-8-11-33)14-15-36-30-61-55-23-39-20-35-16-17-40(63)24-44(35)47-22-38-12-9-18-58(38)32-59(39,47)54-29-46(58)45-26-50(65)51(66)28-48(45)60(54,55)56(36)57(41)68/h5,7-8,10-11,16-17,20-22,26-28,34,36,38-42,44,46,54-57,61-63,65-68H,3-4,6,9,12-13,18-19,23-25,29-32H2,1-2H3/t34-,36-,38-,39+,40+,41+,42-,44-,46-,54-,55-,56+,57-,58-,59-,60+/m0/s1.
What are the key properties of (1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one?
(1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one has a molecular weight of 932.21 g/mol, XLogP of 9.04, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,11S,12S,13R,14S,17S,18S,21S,24S,26S,31S,33S,36S,40S)-18-benzyl-7,8,13,31-tetrahydroxy-17-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-14-pentyl-23-azadecacyclo[24.15.0.01,34.02,11.04,40.05,10.011,24.012,21.028,33.036,40]hentetraconta-5,7,9,27,29,34-hexaen-19-yn-15-one is sourced from PubChem (CID 162823492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).