N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide

C65H97N9O38 — CID 102468535

About N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide

N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide (PubChem CID 102468535) has the molecular formula C65H97N9O38 and a molecular weight of 1612.52 g/mol. Its IUPAC name is N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide
• PubChem CID: 102468535
• Molecular Formula: C65H97N9O38
• Molecular Weight: 1612.52 g/mol
• Exact Mass: 1611.59
• IUPAC Name: N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(NC(=O)NCCCCCCNC(=O)NCCCCCCNc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](CO[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@@H](O)[C@@H](CO[C@H]6[C@H](O)[C@@H](O)[C@@H](CO[C@H]7[C@H](O)[C@@H](O)[C@@H](CO[C@H]1[C@H](O)[C@H]2O)O[C@@H]7O)O[C@@H]6O)O[C@@H]5O)O[C@@H]4O)O[C@@H]3O
• InChI: InChI=1S/C65H97N9O38/c75-38(14-11-27-9-12-28(13-10-27)71-65(94)69-18-8-4-3-7-17-68-64(93)67-16-6-2-1-5-15-66-39-30(73(97)98)19-29(72(95)96)20-31(39)74(99)100)70-21-32-52-50(86)51(87)63(111-32)112-57-49(85)44(80)37(110-62(57)92)26-105-56-48(84)43(79)36(109-61(56)91)25-104-55-47(83)42(78)35(108-60(55)90)24-103-54-46(82)41(77)34(107-59(54)89)23-102-53-45(81)40(76)33(22-101-52)106-58(53)88/h9-14,19-20,32-37,40-63,66,76-92H,1-8,15-18,21-26H2,(H,70,75)(H2,67,68,93)(H2,69,71,94)/t32-,33-,34-,35-,36-,37-,40+,41+,42+,43-,44+,45-,46-,47-,48+,49-,50-,51-,52-,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,63-/m1/s1
• InChIKey: DGEMTGXBKGAMOA-UNFHZYLCSA-N
• XLogP: -7.84
• TPSA: 707.48 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 39
• Rotatable Bonds: 23
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.52
LogP ≤ 5	-7.84
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide?

The IUPAC name of N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide (CID 102468535) is N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide?

The canonical SMILES for N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide is O=C(C=Cc1ccc(NC(=O)NCCCCCCNC(=O)NCCCCCCNc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](CO[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@@H](O)[C@@H](CO[C@H]6[C@H](O)[C@@H](O)[C@@H](CO[C@H]7[C@H](O)[C@@H](O)[C@@H](CO[C@H]1[C@H](O)[C@H]2O)O[C@@H]7O)O[C@@H]6O)O[C@@H]5O)O[C@@H]4O)O[C@@H]3O.

What is the InChIKey of N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide?

The InChIKey is DGEMTGXBKGAMOA-UNFHZYLCSA-N. The full InChI is InChI=1S/C65H97N9O38/c75-38(14-11-27-9-12-28(13-10-27)71-65(94)69-18-8-4-3-7-17-68-64(93)67-16-6-2-1-5-15-66-39-30(73(97)98)19-29(72(95)96)20-31(39)74(99)100)70-21-32-52-50(86)51(87)63(111-32)112-57-49(85)44(80)37(110-62(57)92)26-105-56-48(84)43(79)36(109-61(56)91)25-104-55-47(83)42(78)35(108-60(55)90)24-103-54-46(82)41(77)34(107-59(54)89)23-102-53-45(81)40(76)33(22-101-52)106-58(53)88/h9-14,19-20,32-37,40-63,66,76-92H,1-8,15-18,21-26H2,(H,70,75)(H2,67,68,93)(H2,69,71,94)/t32-,33-,34-,35-,36-,37-,40+,41+,42+,43-,44+,45-,46-,47-,48+,49-,50-,51-,52-,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,63-/m1/s1.

What are the key properties of N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide?

N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide has a molecular weight of 1612.52 g/mol, XLogP of -7.84, 23 rotatable bonds, 23 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,3R,5R,6S,9R,11S,12S,15R,17S,18S,21R,23S,24S,27R,29S,30R,33R,35S,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R)-11,17,23,29,35,36,37,38,39,40,41,42,43,44,45,46,47-heptadecahydroxy-2,4,7,10,13,16,19,22,25,28,31,34-dodecaoxaheptacyclo[31.2.2.23,6.29,12.215,18.221,24.227,30]heptatetracontan-5-yl]methyl]-3-[4-[6-[6-(2,4,6-trinitroanilino)hexylcarbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 102468535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).