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

C39H45NO8 — CID 11072366

IUPAC(1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione
SMILESC/C=C/CCCCC[C@@H]1C=C2[C@@]3(CC(=O)N4CCc5ccccc54)CC4=C(C(=O)OC4=O)[C@@H]4[C@H]1C[C@H](C(=O)CC/C=C/C)O[C@]24O[C@@H]3O
InChIInChI=1S/C39H45NO8/c1-3-5-7-8-9-11-15-25-20-31-38(23-32(42)40-19-18-24-14-12-13-16-28(24)40)22-27-33(36(44)46-35(27)43)34-26(25)21-30(29(41)17-10-6-4-2)47-39(31,34)48-37(38)45/h3-6,12-14,16,20,25-26,30,34,37,45H,7-11,15,17-19,21-23H2,1-2H3/b5-3+,6-4+/t25-,26+,30-,34+,37+,38+,39+/m1/s1
InChIKeyWVAIQXLNJFZKNE-DUZGNIRYSA-N
MW655.79 g/mol
LogP5.81
Rot. Bonds12

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

(1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione (PubChem CID 11072366) has the molecular formula C39H45NO8 and a molecular weight of 655.79 g/mol. Its IUPAC name is (1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione.

Molecular Properties

Compound Name(1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione
PubChem CID11072366
Molecular FormulaC39H45NO8
Molecular Weight655.79 g/mol
Exact Mass655.31
IUPAC Name(1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione
SMILESC/C=C/CCCCC[C@@H]1C=C2[C@@]3(CC(=O)N4CCc5ccccc54)CC4=C(C(=O)OC4=O)[C@@H]4[C@H]1C[C@H](C(=O)CC/C=C/C)O[C@]24O[C@@H]3O
InChIInChI=1S/C39H45NO8/c1-3-5-7-8-9-11-15-25-20-31-38(23-32(42)40-19-18-24-14-12-13-16-28(24)40)22-27-33(36(44)46-35(27)43)34-26(25)21-30(29(41)17-10-6-4-2)47-39(31,34)48-37(38)45/h3-6,12-14,16,20,25-26,30,34,37,45H,7-11,15,17-19,21-23H2,1-2H3/b5-3+,6-4+/t25-,26+,30-,34+,37+,38+,39+/m1/s1
InChIKeyWVAIQXLNJFZKNE-DUZGNIRYSA-N
XLogP5.81
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.79
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid
CID 177469368
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782
1-(2,3-dihydroindol-1-yl)nonan-1-one
CID 3742272
6-(2,3-dihydroindol-1-yl)-6-oxohexanoic acid
CID 22906002
7-amino-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]heptanamide
CID 119769035
(2R)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194966
4-amino-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]pentanamide;hydrochloride
CID 120562063
N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]-4-(methylamino)butanamide
CID 119761261
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-pentylazanium
CID 2443776

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione?
The IUPAC name of (1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione (CID 11072366) is (1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione.
What is the SMILES notation for (1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione?
The canonical SMILES for (1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione is C/C=C/CCCCC[C@@H]1C=C2[C@@]3(CC(=O)N4CCc5ccccc54)CC4=C(C(=O)OC4=O)[C@@H]4[C@H]1C[C@H](C(=O)CC/C=C/C)O[C@]24O[C@@H]3O.
What is the InChIKey of (1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione?
The InChIKey is WVAIQXLNJFZKNE-DUZGNIRYSA-N. The full InChI is InChI=1S/C39H45NO8/c1-3-5-7-8-9-11-15-25-20-31-38(23-32(42)40-19-18-24-14-12-13-16-28(24)40)22-27-33(36(44)46-35(27)43)34-26(25)21-30(29(41)17-10-6-4-2)47-39(31,34)48-37(38)45/h3-6,12-14,16,20,25-26,30,34,37,45H,7-11,15,17-19,21-23H2,1-2H3/b5-3+,6-4+/t25-,26+,30-,34+,37+,38+,39+/m1/s1.
What are the key properties of (1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione?
(1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione has a molecular weight of 655.79 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione is sourced from PubChem (CID 11072366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).