(1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one

C64H75NO9 — CID 163076933

IUPAC(1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one
SMILESCOc1cc([C@H]2CC(=O)C[C@@]3(O)[C@H](CCCO)C[C@@]45CC[C@]67C[C@]89CCC[C@@H]8C=C6CC[C@]6(O)CCCC[C@H]6CC#C[C@@]76C[C@@H]9c7cc(O)c(O)cc7[C@@]46[C@@H]3[C@@H](C#C[C@H]2Cc2ccccc2)CN5)c(CO)cc1O
InChIInChI=1S/C64H75NO9/c1-74-56-31-49(42(37-67)27-55(56)71)48-29-47(68)34-63(73)46(15-9-25-66)33-62-24-23-59-38-58-19-7-14-44(58)28-45(59)18-22-60(72)20-6-5-12-43(60)13-8-21-61(59)35-52(58)50-30-53(69)54(70)32-51(50)64(61,62)57(63)41(36-65-62)17-16-40(48)26-39-10-3-2-4-11-39/h2-4,10-11,27-28,30-32,40-41,43-44,46,48,52,57,65-67,69-73H,5-7,9,12-15,18-20,22-26,29,33-38H2,1H3/t40-,41-,43-,44+,46+,48-,52+,57+,58+,59-,60+,61+,62-,63+,64-/m0/s1
InChIKeyRUOKGMPKMBQKMJ-NQBBEIKUSA-N
MW1002.30 g/mol
LogP9.14
Rot. Bonds8

About (1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one

(1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one (PubChem CID 163076933) has the molecular formula C64H75NO9 and a molecular weight of 1002.30 g/mol. Its IUPAC name is (1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one.

Molecular Properties

Compound Name(1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one
PubChem CID163076933
Molecular FormulaC64H75NO9
Molecular Weight1002.30 g/mol
Exact Mass1001.54
IUPAC Name(1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one
SMILESCOc1cc([C@H]2CC(=O)C[C@@]3(O)[C@H](CCCO)C[C@@]45CC[C@]67C[C@]89CCC[C@@H]8C=C6CC[C@]6(O)CCCC[C@H]6CC#C[C@@]76C[C@@H]9c7cc(O)c(O)cc7[C@@]46[C@@H]3[C@@H](C#C[C@H]2Cc2ccccc2)CN5)c(CO)cc1O
InChIInChI=1S/C64H75NO9/c1-74-56-31-49(42(37-67)27-55(56)71)48-29-47(68)34-63(73)46(15-9-25-66)33-62-24-23-59-38-58-19-7-14-44(58)28-45(59)18-22-60(72)20-6-5-12-43(60)13-8-21-61(59)35-52(58)50-30-53(69)54(70)32-51(50)64(61,62)57(63)41(36-65-62)17-16-40(48)26-39-10-3-2-4-11-39/h2-4,10-11,27-28,30-32,40-41,43-44,46,48,52,57,65-67,69-73H,5-7,9,12-15,18-20,22-26,29,33-38H2,1H3/t40-,41-,43-,44+,46+,48-,52+,57+,58+,59-,60+,61+,62-,63+,64-/m0/s1
InChIKeyRUOKGMPKMBQKMJ-NQBBEIKUSA-N
XLogP9.14
TPSA179.94 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.30
LogP ≤ 59.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one?
The IUPAC name of (1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one (CID 163076933) is (1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one.
What is the SMILES notation for (1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one?
The canonical SMILES for (1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one is COc1cc([C@H]2CC(=O)C[C@@]3(O)[C@H](CCCO)C[C@@]45CC[C@]67C[C@]89CCC[C@@H]8C=C6CC[C@]6(O)CCCC[C@H]6CC#C[C@@]76C[C@@H]9c7cc(O)c(O)cc7[C@@]46[C@@H]3[C@@H](C#C[C@H]2Cc2ccccc2)CN5)c(CO)cc1O.
What is the InChIKey of (1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one?
The InChIKey is RUOKGMPKMBQKMJ-NQBBEIKUSA-N. The full InChI is InChI=1S/C64H75NO9/c1-74-56-31-49(42(37-67)27-55(56)71)48-29-47(68)34-63(73)46(15-9-25-66)33-62-24-23-59-38-58-19-7-14-44(58)28-45(59)18-22-60(72)20-6-5-12-43(60)13-8-21-61(59)35-52(58)50-30-53(69)54(70)32-51(50)64(61,62)57(63)41(36-65-62)17-16-40(48)26-39-10-3-2-4-11-39/h2-4,10-11,27-28,30-32,40-41,43-44,46,48,52,57,65-67,69-73H,5-7,9,12-15,18-20,22-26,29,33-38H2,1H3/t40-,41-,43-,44+,46+,48-,52+,57+,58+,59-,60+,61+,62-,63+,64-/m0/s1.
What are the key properties of (1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one?
(1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one has a molecular weight of 1002.30 g/mol, XLogP of 9.14, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one is sourced from PubChem (CID 163076933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).