[(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate

C35H55NO4 — CID 25426066

IUPAC[(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate
SMILESCC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](OC(=O)CCC(C)C)CC[C@]5(C)[C@H]4CC[C@@]32C)O1
InChIInChI=1S/C35H55NO4/c1-21(2)8-13-32(38)39-26-14-16-34(6)25(18-26)10-11-27-28(34)15-17-35(7)29(27)19-31-33(35)23(4)30(40-31)12-9-22(3)20-36-24(5)37/h10,21-22,26-29,31,33H,8-9,11-20H2,1-7H3,(H,36,37)/t22-,26-,27-,28+,29+,31+,33+,34+,35+/m1/s1
InChIKeyZBSYSDJYMWIJFZ-WSCFNAAYSA-N
MW553.83 g/mol
LogP7.75
Rot. Bonds9

About [(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate

[(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate (PubChem CID 25426066) has the molecular formula C35H55NO4 and a molecular weight of 553.83 g/mol. Its IUPAC name is [(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate.

Molecular Properties

Compound Name[(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate
PubChem CID25426066
Molecular FormulaC35H55NO4
Molecular Weight553.83 g/mol
Exact Mass553.41
IUPAC Name[(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate
SMILESCC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](OC(=O)CCC(C)C)CC[C@]5(C)[C@H]4CC[C@@]32C)O1
InChIInChI=1S/C35H55NO4/c1-21(2)8-13-32(38)39-26-14-16-34(6)25(18-26)10-11-27-28(34)15-17-35(7)29(27)19-31-33(35)23(4)30(40-31)12-9-22(3)20-36-24(5)37/h10,21-22,26-29,31,33H,8-9,11-20H2,1-7H3,(H,36,37)/t22-,26-,27-,28+,29+,31+,33+,34+,35+/m1/s1
InChIKeyZBSYSDJYMWIJFZ-WSCFNAAYSA-N
XLogP7.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate with MolForge

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Related Compounds

4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid
CID 4680821
4-[[(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid
CID 99570731
[(1S,2R,4R,8S,9S,12R,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate
CID 51690084
[(1S,2S,4R,8S,9S,12S,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 99643440
[(1R,2R,4S,8R,9S,12R,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 124821252
[(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 51690027
N-[(2S)-4-[(1R,2R,4R,8R,9S,12R,13R,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutyl]acetamide
CID 124897430
N-[(2R)-4-[(1R,2S,4R,8S,9R,12R,13R,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutyl]acetamide
CID 11871469
[(1S,2S,4S,8S,9S,12S,13R)-6-[4-(dimethylcarbamoylamino)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 22214065
[(1R,2S,4R,8R,9R,12R,13R,16S)-6-[(3R)-4-(diacetylamino)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 11871471
[(1R,2S,4R,8S,9S,12R,13R,16S)-6-[(3R)-4-(diacetylamino)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 51443402
[(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 53497300

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate?
The IUPAC name of [(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate (CID 25426066) is [(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate.
What is the SMILES notation for [(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate?
The canonical SMILES for [(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate is CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](OC(=O)CCC(C)C)CC[C@]5(C)[C@H]4CC[C@@]32C)O1.
What is the InChIKey of [(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate?
The InChIKey is ZBSYSDJYMWIJFZ-WSCFNAAYSA-N. The full InChI is InChI=1S/C35H55NO4/c1-21(2)8-13-32(38)39-26-14-16-34(6)25(18-26)10-11-27-28(34)15-17-35(7)29(27)19-31-33(35)23(4)30(40-31)12-9-22(3)20-36-24(5)37/h10,21-22,26-29,31,33H,8-9,11-20H2,1-7H3,(H,36,37)/t22-,26-,27-,28+,29+,31+,33+,34+,35+/m1/s1.
What are the key properties of [(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate?
[(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate has a molecular weight of 553.83 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] 4-methylpentanoate is sourced from PubChem (CID 25426066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).