(19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

C38H46N2O5 — CID 139686955

IUPAC(19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C1OC(=O)[C@](O)(CC)c2cc3n(c(=O)c21)Cc1cc2ccccc2nc1-3
InChIInChI=1S/C38H46N2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(41)35-33-29(38(44,4-2)37(43)45-35)25-31-34-28(26-40(31)36(33)42)24-27-21-19-20-22-30(27)39-34/h8-9,11-12,19-22,24-25,35,44H,3-7,10,13-18,23,26H2,1-2H3/b9-8-,12-11-/t35?,38-/m0/s1
InChIKeyDLXJBLRJPDJOHE-JZAJXFJYSA-N
MW610.80 g/mol
LogP8.00
Rot. Bonds16

About (19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

(19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (PubChem CID 139686955) has the molecular formula C38H46N2O5 and a molecular weight of 610.80 g/mol. Its IUPAC name is (19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
PubChem CID139686955
Molecular FormulaC38H46N2O5
Molecular Weight610.80 g/mol
Exact Mass610.34
IUPAC Name(19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C1OC(=O)[C@](O)(CC)c2cc3n(c(=O)c21)Cc1cc2ccccc2nc1-3
InChIInChI=1S/C38H46N2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(41)35-33-29(38(44,4-2)37(43)45-35)25-31-34-28(26-40(31)36(33)42)24-27-21-19-20-22-30(27)39-34/h8-9,11-12,19-22,24-25,35,44H,3-7,10,13-18,23,26H2,1-2H3/b9-8-,12-11-/t35?,38-/m0/s1
InChIKeyDLXJBLRJPDJOHE-JZAJXFJYSA-N
XLogP8.00
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

(19S)-19-ethyl-19-hydroxy-16-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 139893632
(19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide
CID 140511004
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;propanoic acid
CID 67096558
ethane;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;sulfanol
CID 143616490
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] N,N-dihexylcarbamate
CID 171920627
19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2H-tetrazole
CID 174529130
(19S)-19-ethyl-19-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20),16-octaene-14,18-dione
CID 101114625
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-acetamidoacetate
CID 11719289
(19S)-19-cyclopropyl-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 145418842
[(19S)-19-ethyl-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-8-yl] octadecanoate
CID 143527544
(18R,19S)-19-ethyl-18,19-dihydroxy-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 71614079
9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate
CID 159462450

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (CID 139686955) is (19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C1OC(=O)[C@](O)(CC)c2cc3n(c(=O)c21)Cc1cc2ccccc2nc1-3.
What is the InChIKey of (19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The InChIKey is DLXJBLRJPDJOHE-JZAJXFJYSA-N. The full InChI is InChI=1S/C38H46N2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(41)35-33-29(38(44,4-2)37(43)45-35)25-31-34-28(26-40(31)36(33)42)24-27-21-19-20-22-30(27)39-34/h8-9,11-12,19-22,24-25,35,44H,3-7,10,13-18,23,26H2,1-2H3/b9-8-,12-11-/t35?,38-/m0/s1.
What are the key properties of (19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
(19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione has a molecular weight of 610.80 g/mol, XLogP of 8.00, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-19-hydroxy-16-[(9Z,12Z)-octadeca-9,12-dienoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 139686955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).