36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one

C60H67N3O10 — CID 163127460

IUPAC36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one
SMILESCCc1cc2c([nH]1)N1CCNCC1Cc1ccc(c(C(O)CCCO)c1)CC(CO)COc1c(OC)c(OCCC(O)C=Cc3ccccc3)c3c(=O)cc(-c4ccc(O)cc4)oc3c1CCc1cccc-2c1
InChIInChI=1S/C60H67N3O10/c1-3-45-33-51-43-12-7-11-39(29-43)16-23-49-56-55(53(69)34-54(73-56)42-18-21-47(66)22-19-42)58(71-28-24-48(67)20-15-38-9-5-4-6-10-38)59(70-2)57(49)72-37-41(36-65)30-44-17-14-40(32-50(44)52(68)13-8-27-64)31-46-35-61-25-26-63(46)60(51)62-45/h4-7,9-12,14-15,17-22,29,32-34,41,46,48,52,61-62,64-68H,3,8,13,16,23-28,30-31,35-37H2,1-2H3
InChIKeyDWEBOUDAZWSXMG-UHFFFAOYSA-N
MW990.21 g/mol
LogP8.73
Rot. Bonds14

About 36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one

36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one (PubChem CID 163127460) has the molecular formula C60H67N3O10 and a molecular weight of 990.21 g/mol. Its IUPAC name is 36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one.

Molecular Properties

Compound Name36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one
PubChem CID163127460
Molecular FormulaC60H67N3O10
Molecular Weight990.21 g/mol
Exact Mass989.48
IUPAC Name36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one
SMILESCCc1cc2c([nH]1)N1CCNCC1Cc1ccc(c(C(O)CCCO)c1)CC(CO)COc1c(OC)c(OCCC(O)C=Cc3ccccc3)c3c(=O)cc(-c4ccc(O)cc4)oc3c1CCc1cccc-2c1
InChIInChI=1S/C60H67N3O10/c1-3-45-33-51-43-12-7-11-39(29-43)16-23-49-56-55(53(69)34-54(73-56)42-18-21-47(66)22-19-42)58(71-28-24-48(67)20-15-38-9-5-4-6-10-38)59(70-2)57(49)72-37-41(36-65)30-44-17-14-40(32-50(44)52(68)13-8-27-64)31-46-35-61-25-26-63(46)60(51)62-45/h4-7,9-12,14-15,17-22,29,32-34,41,46,48,52,61-62,64-68H,3,8,13,16,23-28,30-31,35-37H2,1-2H3
InChIKeyDWEBOUDAZWSXMG-UHFFFAOYSA-N
XLogP8.73
TPSA190.11 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500990.21
LogP ≤ 58.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one?
The IUPAC name of 36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one (CID 163127460) is 36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one.
What is the SMILES notation for 36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one?
The canonical SMILES for 36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one is CCc1cc2c([nH]1)N1CCNCC1Cc1ccc(c(C(O)CCCO)c1)CC(CO)COc1c(OC)c(OCCC(O)C=Cc3ccccc3)c3c(=O)cc(-c4ccc(O)cc4)oc3c1CCc1cccc-2c1.
What is the InChIKey of 36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one?
The InChIKey is DWEBOUDAZWSXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H67N3O10/c1-3-45-33-51-43-12-7-11-39(29-43)16-23-49-56-55(53(69)34-54(73-56)42-18-21-47(66)22-19-42)58(71-28-24-48(67)20-15-38-9-5-4-6-10-38)59(70-2)57(49)72-37-41(36-65)30-44-17-14-40(32-50(44)52(68)13-8-27-64)31-46-35-61-25-26-63(46)60(51)62-45/h4-7,9-12,14-15,17-22,29,32-34,41,46,48,52,61-62,64-68H,3,8,13,16,23-28,30-31,35-37H2,1-2H3.
What are the key properties of 36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one?
36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one has a molecular weight of 990.21 g/mol, XLogP of 8.73, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one is sourced from PubChem (CID 163127460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).