[(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

C32H50N2O4 — CID 22214065

IUPAC[(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
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CCC(C)CNC(=O)N(C)C)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C32H50N2O4/c1-19(18-33-30(36)34(6)7)8-11-27-20(2)29-28(38-27)17-26-24-10-9-22-16-23(37-21(3)35)12-14-31(22,4)25(24)13-15-32(26,29)5/h9,19,23-26,28-29H,8,10-18H2,1-7H3,(H,33,36)/t19?,23?,24-,25+,26+,28+,29+,31+,32+/m1/s1
InChIKeyDJBVJIHRRDTQPO-PIFISACISA-N
MW526.76 g/mol
LogP6.47
Rot. Bonds6

About [(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

[(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 (PubChem CID 22214065) has the molecular formula C32H50N2O4 and a molecular weight of 526.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22214065
Molecular FormulaC32H50N2O4
Molecular Weight526.76 g/mol
Exact Mass526.38
IUPAC Name[(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
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CCC(C)CNC(=O)N(C)C)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C32H50N2O4/c1-19(18-33-30(36)34(6)7)8-11-27-20(2)29-28(38-27)17-26-24-10-9-22-16-23(37-21(3)35)12-14-31(22,4)25(24)13-15-32(26,29)5/h9,19,23-26,28-29H,8,10-18H2,1-7H3,(H,33,36)/t19?,23?,24-,25+,26+,28+,29+,31+,32+/m1/s1
InChIKeyDJBVJIHRRDTQPO-PIFISACISA-N
XLogP6.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 56.47
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)-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 with MolForge

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Related Compounds

[(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
[(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
[(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,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
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
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,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)-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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CCC(C)CNC(=O)N(C)C)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(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?
The InChIKey is DJBVJIHRRDTQPO-PIFISACISA-N. The full InChI is InChI=1S/C32H50N2O4/c1-19(18-33-30(36)34(6)7)8-11-27-20(2)29-28(38-27)17-26-24-10-9-22-16-23(37-21(3)35)12-14-31(22,4)25(24)13-15-32(26,29)5/h9,19,23-26,28-29H,8,10-18H2,1-7H3,(H,33,36)/t19?,23?,24-,25+,26+,28+,29+,31+,32+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 526.76 g/mol, XLogP of 6.47, 6 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)-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 is sourced from PubChem (CID 22214065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).