(3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

C36H46N2O7 — CID 10841538

IUPAC(3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O
InChIInChI=1S/C36H46N2O7/c1-25(2)21-31-34(41)44-30(26(3)19-20-27-13-8-6-9-14-27)17-12-18-32(39)38-29(23-43-22-28-15-10-7-11-16-28)33(40)37-24-36(4,5)35(42)45-31/h6-16,18-20,25-26,29-31H,17,21-24H2,1-5H3,(H,37,40)(H,38,39)/b18-12+,20-19+/t26-,29-,30+,31+/m1/s1
InChIKeyXXUZGZURNRIYNO-JKTGWXTDSA-N
MW618.77 g/mol
LogP5.01
Rot. Bonds9

About (3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

(3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (PubChem CID 10841538) has the molecular formula C36H46N2O7 and a molecular weight of 618.77 g/mol. Its IUPAC name is (3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.

Molecular Properties

Compound Name(3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
PubChem CID10841538
Molecular FormulaC36H46N2O7
Molecular Weight618.77 g/mol
Exact Mass618.33
IUPAC Name(3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O
InChIInChI=1S/C36H46N2O7/c1-25(2)21-31-34(41)44-30(26(3)19-20-27-13-8-6-9-14-27)17-12-18-32(39)38-29(23-43-22-28-15-10-7-11-16-28)33(40)37-24-36(4,5)35(42)45-31/h6-16,18-20,25-26,29-31H,17,21-24H2,1-5H3,(H,37,40)(H,38,39)/b18-12+,20-19+/t26-,29-,30+,31+/m1/s1
InChIKeyXXUZGZURNRIYNO-JKTGWXTDSA-N
XLogP5.01
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The IUPAC name of (3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (CID 10841538) is (3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.
What is the SMILES notation for (3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The canonical SMILES for (3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O.
What is the InChIKey of (3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The InChIKey is XXUZGZURNRIYNO-JKTGWXTDSA-N. The full InChI is InChI=1S/C36H46N2O7/c1-25(2)21-31-34(41)44-30(26(3)19-20-27-13-8-6-9-14-27)17-12-18-32(39)38-29(23-43-22-28-15-10-7-11-16-28)33(40)37-24-36(4,5)35(42)45-31/h6-16,18-20,25-26,29-31H,17,21-24H2,1-5H3,(H,37,40)(H,38,39)/b18-12+,20-19+/t26-,29-,30+,31+/m1/s1.
What are the key properties of (3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
(3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone has a molecular weight of 618.77 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is sourced from PubChem (CID 10841538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).