1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

C57H72N2O19 — CID 85423562

IUPAC1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
SMILESCOC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CC(C4CCC56C=C(OC)C(OC(=O)C(O)(CCCC(C)(C)O)CC(=O)OC)C5c5cc7c(cc5CCN46)OCO7)C(=O)N2CCc2cc4c(cc2C13)OCO4
InChIInChI=1S/C57H72N2O19/c1-52(2,65)13-9-14-56(67,27-43(60)71-7)50(63)77-47-41(69-5)25-54-15-10-36(58(54)18-11-31-20-37-39(75-29-73-37)22-33(31)45(47)54)35-24-55-26-42(70-6)48(78-51(64)57(68,28-44(61)72-8)17-16-53(3,4)66)46(55)34-23-40-38(74-30-76-40)21-32(34)12-19-59(55)49(35)62/h20-23,25-26,35-36,45-48,65-68H,9-19,24,27-30H2,1-8H3
InChIKeyVHNHMAJJJNEADY-UHFFFAOYSA-N
MW1089.20 g/mol
LogP3.91
Rot. Bonds18

About 1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (PubChem CID 85423562) has the molecular formula C57H72N2O19 and a molecular weight of 1089.20 g/mol. Its IUPAC name is 1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

Molecular Properties

Compound Name1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
PubChem CID85423562
Molecular FormulaC57H72N2O19
Molecular Weight1089.20 g/mol
Exact Mass1088.47
IUPAC Name1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
SMILESCOC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CC(C4CCC56C=C(OC)C(OC(=O)C(O)(CCCC(C)(C)O)CC(=O)OC)C5c5cc7c(cc5CCN46)OCO7)C(=O)N2CCc2cc4c(cc2C13)OCO4
InChIInChI=1S/C57H72N2O19/c1-52(2,65)13-9-14-56(67,27-43(60)71-7)50(63)77-47-41(69-5)25-54-15-10-36(58(54)18-11-31-20-37-39(75-29-73-37)22-33(31)45(47)54)35-24-55-26-42(70-6)48(78-51(64)57(68,28-44(61)72-8)17-16-53(3,4)66)46(55)34-23-40-38(74-30-76-40)21-32(34)12-19-59(55)49(35)62/h20-23,25-26,35-36,45-48,65-68H,9-19,24,27-30H2,1-8H3
InChIKeyVHNHMAJJJNEADY-UHFFFAOYSA-N
XLogP3.91
TPSA265.05 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.20
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
The IUPAC name of 1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (CID 85423562) is 1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.
What is the SMILES notation for 1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
The canonical SMILES for 1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CC(C4CCC56C=C(OC)C(OC(=O)C(O)(CCCC(C)(C)O)CC(=O)OC)C5c5cc7c(cc5CCN46)OCO7)C(=O)N2CCc2cc4c(cc2C13)OCO4.
What is the InChIKey of 1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
The InChIKey is VHNHMAJJJNEADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H72N2O19/c1-52(2,65)13-9-14-56(67,27-43(60)71-7)50(63)77-47-41(69-5)25-54-15-10-36(58(54)18-11-31-20-37-39(75-29-73-37)22-33(31)45(47)54)35-24-55-26-42(70-6)48(78-51(64)57(68,28-44(61)72-8)17-16-53(3,4)66)46(55)34-23-40-38(74-30-76-40)21-32(34)12-19-59(55)49(35)62/h20-23,25-26,35-36,45-48,65-68H,9-19,24,27-30H2,1-8H3.
What are the key properties of 1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?
1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate has a molecular weight of 1089.20 g/mol, XLogP of 3.91, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[9-[3-[2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]oxy-4-methoxy-9-oxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-8-yl]-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is sourced from PubChem (CID 85423562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).