(6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone

C36H44Cl2N2O8 — CID 10462432

IUPAC(6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone
SMILESCOc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C3(CC3)CNC2=O)cc1Cl
InChIInChI=1S/C36H44Cl2N2O8/c1-21(2)17-29-34(44)47-27(22(3)32(42)31(38)24-9-6-5-7-10-24)11-8-12-30(41)40-26(19-23-13-14-28(46-4)25(37)18-23)33(43)39-20-36(15-16-36)35(45)48-29/h5-10,12-14,18,21-22,26-27,29,31-32,42H,11,15-17,19-20H2,1-4H3,(H,39,43)(H,40,41)/b12-8+/t22-,26+,27-,29-,31-,32+/m0/s1
InChIKeyPNZLTIGTYFXMMM-TXJYCBAHSA-N
MW703.66 g/mol
LogP5.08
Rot. Bonds9

About (6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone

(6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone (PubChem CID 10462432) has the molecular formula C36H44Cl2N2O8 and a molecular weight of 703.66 g/mol. Its IUPAC name is (6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone.

Molecular Properties

Compound Name(6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone
PubChem CID10462432
Molecular FormulaC36H44Cl2N2O8
Molecular Weight703.66 g/mol
Exact Mass702.25
IUPAC Name(6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone
SMILESCOc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C3(CC3)CNC2=O)cc1Cl
InChIInChI=1S/C36H44Cl2N2O8/c1-21(2)17-29-34(44)47-27(22(3)32(42)31(38)24-9-6-5-7-10-24)11-8-12-30(41)40-26(19-23-13-14-28(46-4)25(37)18-23)33(43)39-20-36(15-16-36)35(45)48-29/h5-10,12-14,18,21-22,26-27,29,31-32,42H,11,15-17,19-20H2,1-4H3,(H,39,43)(H,40,41)/b12-8+/t22-,26+,27-,29-,31-,32+/m0/s1
InChIKeyPNZLTIGTYFXMMM-TXJYCBAHSA-N
XLogP5.08
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.66
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone?
The IUPAC name of (6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone (CID 10462432) is (6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone.
What is the SMILES notation for (6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone?
The canonical SMILES for (6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone is COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C3(CC3)CNC2=O)cc1Cl.
What is the InChIKey of (6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone?
The InChIKey is PNZLTIGTYFXMMM-TXJYCBAHSA-N. The full InChI is InChI=1S/C36H44Cl2N2O8/c1-21(2)17-29-34(44)47-27(22(3)32(42)31(38)24-9-6-5-7-10-24)11-8-12-30(41)40-26(19-23-13-14-28(46-4)25(37)18-23)33(43)39-20-36(15-16-36)35(45)48-29/h5-10,12-14,18,21-22,26-27,29,31-32,42H,11,15-17,19-20H2,1-4H3,(H,39,43)(H,40,41)/b12-8+/t22-,26+,27-,29-,31-,32+/m0/s1.
What are the key properties of (6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone?
(6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone has a molecular weight of 703.66 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,11E,15R)-9-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-15-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methylpropyl)-5,8-dioxa-14,17-diazaspiro[2.15]octadec-11-ene-4,7,13,16-tetrone is sourced from PubChem (CID 10462432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).