(2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide

C82H111BrN2O28 — CID 160506974

IUPAC(2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
SMILESC/C=C/OO[C@@H]1[C@@H](OOC=C(C)C)[C@@H](Br)O[C@H](COOC=C(C)C)[C@H]1OO/C=C/C.COc1cc2c(c(OC)c1OC)-c1ccc(O)cc1[C@@H](NC(C)=O)CC2.COc1cc2c(c(OC)c1OC)-c1ccc(O[C@H]3O[C@H](COOC=C(C)C)[C@@H](OOC=C(C)C)[C@H](OOC=C(C)C)[C@H]3OOC=C(C)C)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C42H57NO14.C20H31BrO9.C20H23NO5/c1-24(2)19-48-49-23-35-38(55-50-20-25(3)4)40(56-51-21-26(5)6)41(57-52-22-27(7)8)42(54-35)53-30-14-15-31-32(18-30)33(43-28(9)44)16-13-29-17-34(45-10)37(46-11)39(47-12)36(29)31;1-7-9-22-28-17-16(13-25-24-11-14(3)4)27-20(21)19(30-26-12-15(5)6)18(17)29-23-10-8-2;1-11(22)21-16-8-5-12-9-17(24-2)19(25-3)20(26-4)18(12)14-7-6-13(23)10-15(14)16/h14-15,17-22,33,35,38,40-42H,13,16,23H2,1-12H3,(H,43,44);7-12,16-20H,13H2,1-6H3;6-7,9-10,16,23H,5,8H2,1-4H3,(H,21,22)/b;9-7+,10-8+;/t33-,35+,38+,40-,41+,42-;16-,17-,18+,19-,20+;16-/m010/s1
InChIKeyQSNQYGCUNQWGPS-YJAQTPIZSA-N
MW1652.68 g/mol
LogP16.33
Rot. Bonds36

About (2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide

(2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide (PubChem CID 160506974) has the molecular formula C82H111BrN2O28 and a molecular weight of 1652.68 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
PubChem CID160506974
Molecular FormulaC82H111BrN2O28
Molecular Weight1652.68 g/mol
Exact Mass1650.65
IUPAC Name(2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
SMILESC/C=C/OO[C@@H]1[C@@H](OOC=C(C)C)[C@@H](Br)O[C@H](COOC=C(C)C)[C@H]1OO/C=C/C.COc1cc2c(c(OC)c1OC)-c1ccc(O)cc1[C@@H](NC(C)=O)CC2.COc1cc2c(c(OC)c1OC)-c1ccc(O[C@H]3O[C@H](COOC=C(C)C)[C@@H](OOC=C(C)C)[C@H](OOC=C(C)C)[C@H]3OOC=C(C)C)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C42H57NO14.C20H31BrO9.C20H23NO5/c1-24(2)19-48-49-23-35-38(55-50-20-25(3)4)40(56-51-21-26(5)6)41(57-52-22-27(7)8)42(54-35)53-30-14-15-31-32(18-30)33(43-28(9)44)16-13-29-17-34(45-10)37(46-11)39(47-12)36(29)31;1-7-9-22-28-17-16(13-25-24-11-14(3)4)27-20(21)19(30-26-12-15(5)6)18(17)29-23-10-8-2;1-11(22)21-16-8-5-12-9-17(24-2)19(25-3)20(26-4)18(12)14-7-6-13(23)10-15(14)16/h14-15,17-22,33,35,38,40-42H,13,16,23H2,1-12H3,(H,43,44);7-12,16-20H,13H2,1-6H3;6-7,9-10,16,23H,5,8H2,1-4H3,(H,21,22)/b;9-7+,10-8+;/t33-,35+,38+,40-,41+,42-;16-,17-,18+,19-,20+;16-/m010/s1
InChIKeyQSNQYGCUNQWGPS-YJAQTPIZSA-N
XLogP16.33
TPSA309.18 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.68
LogP ≤ 516.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide?
The IUPAC name of (2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide (CID 160506974) is (2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide is C/C=C/OO[C@@H]1[C@@H](OOC=C(C)C)[C@@H](Br)O[C@H](COOC=C(C)C)[C@H]1OO/C=C/C.COc1cc2c(c(OC)c1OC)-c1ccc(O)cc1[C@@H](NC(C)=O)CC2.COc1cc2c(c(OC)c1OC)-c1ccc(O[C@H]3O[C@H](COOC=C(C)C)[C@@H](OOC=C(C)C)[C@H](OOC=C(C)C)[C@H]3OOC=C(C)C)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide?
The InChIKey is QSNQYGCUNQWGPS-YJAQTPIZSA-N. The full InChI is InChI=1S/C42H57NO14.C20H31BrO9.C20H23NO5/c1-24(2)19-48-49-23-35-38(55-50-20-25(3)4)40(56-51-21-26(5)6)41(57-52-22-27(7)8)42(54-35)53-30-14-15-31-32(18-30)33(43-28(9)44)16-13-29-17-34(45-10)37(46-11)39(47-12)36(29)31;1-7-9-22-28-17-16(13-25-24-11-14(3)4)27-20(21)19(30-26-12-15(5)6)18(17)29-23-10-8-2;1-11(22)21-16-8-5-12-9-17(24-2)19(25-3)20(26-4)18(12)14-7-6-13(23)10-15(14)16/h14-15,17-22,33,35,38,40-42H,13,16,23H2,1-12H3,(H,43,44);7-12,16-20H,13H2,1-6H3;6-7,9-10,16,23H,5,8H2,1-4H3,(H,21,22)/b;9-7+,10-8+;/t33-,35+,38+,40-,41+,42-;16-,17-,18+,19-,20+;16-/m010/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide?
(2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide has a molecular weight of 1652.68 g/mol, XLogP of 16.33, 36 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-bromo-3-(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)-4,5-bis[[(E)-prop-1-enyl]peroxy]oxane;N-[(8S)-5-hydroxy-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide;N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(2-methylprop-1-enylperoxy)-6-(2-methylprop-1-enylperoxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide is sourced from PubChem (CID 160506974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).