8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide

C33H38N6O7 — CID 71625341

IUPAC8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide
SMILESCCc1c2c(nc3ccc(OCc4cn(CCCCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C33H38N6O7/c1-3-22-23-14-21(45-18-20-16-38(37-35-20)13-9-7-5-6-8-10-29(40)36-44)11-12-27(23)34-30-24(22)17-39-28(30)15-26-25(31(39)41)19-46-32(42)33(26,43)4-2/h11-12,14-16,43-44H,3-10,13,17-19H2,1-2H3,(H,36,40)/t33-/m0/s1
InChIKeyFGSUPLOLVHHRHH-XIFFEERXSA-N
MW630.70 g/mol
LogP3.66
Rot. Bonds13

About 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide

8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide (PubChem CID 71625341) has the molecular formula C33H38N6O7 and a molecular weight of 630.70 g/mol. Its IUPAC name is 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide.

Molecular Properties

Compound Name8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide
PubChem CID71625341
Molecular FormulaC33H38N6O7
Molecular Weight630.70 g/mol
Exact Mass630.28
IUPAC Name8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide
SMILESCCc1c2c(nc3ccc(OCc4cn(CCCCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C33H38N6O7/c1-3-22-23-14-21(45-18-20-16-38(37-35-20)13-9-7-5-6-8-10-29(40)36-44)11-12-27(23)34-30-24(22)17-39-28(30)15-26-25(31(39)41)19-46-32(42)33(26,43)4-2/h11-12,14-16,43-44H,3-10,13,17-19H2,1-2H3,(H,36,40)/t33-/m0/s1
InChIKeyFGSUPLOLVHHRHH-XIFFEERXSA-N
XLogP3.66
TPSA170.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide?
The IUPAC name of 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide (CID 71625341) is 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide.
What is the SMILES notation for 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide?
The canonical SMILES for 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide is CCc1c2c(nc3ccc(OCc4cn(CCCCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.
What is the InChIKey of 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide?
The InChIKey is FGSUPLOLVHHRHH-XIFFEERXSA-N. The full InChI is InChI=1S/C33H38N6O7/c1-3-22-23-14-21(45-18-20-16-38(37-35-20)13-9-7-5-6-8-10-29(40)36-44)11-12-27(23)34-30-24(22)17-39-28(30)15-26-25(31(39)41)19-46-32(42)33(26,43)4-2/h11-12,14-16,43-44H,3-10,13,17-19H2,1-2H3,(H,36,40)/t33-/m0/s1.
What are the key properties of 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide?
8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide has a molecular weight of 630.70 g/mol, XLogP of 3.66, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyoctanamide is sourced from PubChem (CID 71625341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).