(1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione

C39H42N2O7 — CID 177399631

IUPAC(1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione
SMILESC/C=C/CCCCC[C@@H]1C=C2[C@]3(CC(=O)n4ccc5ccccc54)CC4=C(C(=O)NC4=O)[C@H]4[C@H]1C[C@H](C(=O)CC/C=C/C)O[C@@]24OC3=O
InChIInChI=1S/C39H42N2O7/c1-3-5-7-8-9-11-15-25-20-31-38(23-32(43)41-19-18-24-14-12-13-16-28(24)41)22-27-33(36(45)40-35(27)44)34-26(25)21-30(29(42)17-10-6-4-2)47-39(31,34)48-37(38)46/h3-6,12-14,16,18-20,25-26,30,34H,7-11,15,17,21-23H2,1-2H3,(H,40,44,45)/b5-3+,6-4+/t25-,26+,30-,34-,38-,39-/m1/s1
InChIKeyMYABGKLONSBTHD-HXFWZXLTSA-N
MW650.77 g/mol
LogP6.30
Rot. Bonds12

About (1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione

(1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione (PubChem CID 177399631) has the molecular formula C39H42N2O7 and a molecular weight of 650.77 g/mol. Its IUPAC name is (1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione.

Molecular Properties

Compound Name(1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione
PubChem CID177399631
Molecular FormulaC39H42N2O7
Molecular Weight650.77 g/mol
Exact Mass650.30
IUPAC Name(1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione
SMILESC/C=C/CCCCC[C@@H]1C=C2[C@]3(CC(=O)n4ccc5ccccc54)CC4=C(C(=O)NC4=O)[C@H]4[C@H]1C[C@H](C(=O)CC/C=C/C)O[C@@]24OC3=O
InChIInChI=1S/C39H42N2O7/c1-3-5-7-8-9-11-15-25-20-31-38(23-32(43)41-19-18-24-14-12-13-16-28(24)41)22-27-33(36(45)40-35(27)44)34-26(25)21-30(29(42)17-10-6-4-2)47-39(31,34)48-37(38)46/h3-6,12-14,16,18-20,25-26,30,34H,7-11,15,17,21-23H2,1-2H3,(H,40,44,45)/b5-3+,6-4+/t25-,26+,30-,34-,38-,39-/m1/s1
InChIKeyMYABGKLONSBTHD-HXFWZXLTSA-N
XLogP6.30
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione?
The IUPAC name of (1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione (CID 177399631) is (1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione.
What is the SMILES notation for (1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione?
The canonical SMILES for (1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione is C/C=C/CCCCC[C@@H]1C=C2[C@]3(CC(=O)n4ccc5ccccc54)CC4=C(C(=O)NC4=O)[C@H]4[C@H]1C[C@H](C(=O)CC/C=C/C)O[C@@]24OC3=O.
What is the InChIKey of (1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione?
The InChIKey is MYABGKLONSBTHD-HXFWZXLTSA-N. The full InChI is InChI=1S/C39H42N2O7/c1-3-5-7-8-9-11-15-25-20-31-38(23-32(43)41-19-18-24-14-12-13-16-28(24)41)22-27-33(36(45)40-35(27)44)34-26(25)21-30(29(42)17-10-6-4-2)47-39(31,34)48-37(38)46/h3-6,12-14,16,18-20,25-26,30,34H,7-11,15,17,21-23H2,1-2H3,(H,40,44,45)/b5-3+,6-4+/t25-,26+,30-,34-,38-,39-/m1/s1.
What are the key properties of (1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione?
(1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione has a molecular weight of 650.77 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione is sourced from PubChem (CID 177399631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).