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

C33H49NO6 — CID 99570731

IUPAC4-[[(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
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(=O)O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1
InChIInChI=1S/C33H49NO6/c1-19(18-34-21(3)35)6-9-27-20(2)31-28(40-27)17-26-24-8-7-22-16-23(39-30(38)11-10-29(36)37)12-14-32(22,4)25(24)13-15-33(26,31)5/h7,19,23-26,28,31H,6,8-18H2,1-5H3,(H,34,35)(H,36,37)/t19-,23+,24-,25+,26+,28+,31+,32+,33+/m1/s1
InChIKeyCRMKRURKTFORIA-MJIWWTKDSA-N
MW555.76 g/mol
LogP6.18
Rot. Bonds9

About 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

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 (PubChem CID 99570731) has the molecular formula C33H49NO6 and a molecular weight of 555.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID99570731
Molecular FormulaC33H49NO6
Molecular Weight555.76 g/mol
Exact Mass555.36
IUPAC Name4-[[(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
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(=O)O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1
InChIInChI=1S/C33H49NO6/c1-19(18-34-21(3)35)6-9-27-20(2)31-28(40-27)17-26-24-8-7-22-16-23(39-30(38)11-10-29(36)37)12-14-32(22,4)25(24)13-15-33(26,31)5/h7,19,23-26,28,31H,6,8-18H2,1-5H3,(H,34,35)(H,36,37)/t19-,23+,24-,25+,26+,28+,31+,32+,33+/m1/s1
InChIKeyCRMKRURKTFORIA-MJIWWTKDSA-N
XLogP6.18
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
[(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
[(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-[(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
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
[(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,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
[(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
[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(=O)O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1.
What is the InChIKey of 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?
The InChIKey is CRMKRURKTFORIA-MJIWWTKDSA-N. The full InChI is InChI=1S/C33H49NO6/c1-19(18-34-21(3)35)6-9-27-20(2)31-28(40-27)17-26-24-8-7-22-16-23(39-30(38)11-10-29(36)37)12-14-32(22,4)25(24)13-15-33(26,31)5/h7,19,23-26,28,31H,6,8-18H2,1-5H3,(H,34,35)(H,36,37)/t19-,23+,24-,25+,26+,28+,31+,32+,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 555.76 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99570731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).