10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide

C82H100N5O36+3 — CID 101457314

About 10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide

10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide (PubChem CID 101457314) has the molecular formula C82H100N5O36+3 and a molecular weight of 1731.70 g/mol. Its IUPAC name is 10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide.

Molecular Properties

• Compound Name: 10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide
• PubChem CID: 101457314
• Molecular Formula: C82H100N5O36+3
• Molecular Weight: 1731.70 g/mol
• Exact Mass: 1730.61
• IUPAC Name: 10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide
• SMILES: O=C(NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)c1cc2n3ccc(cc13)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C2=O
• InChI: InChI=1S/C82H99N5O36/c88-29-47-69-56(97)63(104)78(112-47)120-71-49(31-90)114-80(65(106)58(71)99)122-73-51(33-92)116-82(67(108)60(73)101)123-74-52(34-93)115-81(66(107)59(74)100)121-72-50(32-91)113-79(64(105)57(72)98)119-70-48(30-89)111-77(62(103)55(70)96)117-68-46(110-76(118-69)61(102)54(68)95)25-83-75(109)43-24-45-53(94)41-7-5-37(6-8-41)28-85-18-11-39(12-19-85)38-9-16-84(17-10-38)26-35-1-3-36(4-2-35)27-86-20-13-40(14-21-86)42-15-22-87(45)44(43)23-42/h1-24,46-52,54-74,76-82,88-93,95-108H,25-34H2/q+2/p+1/t46-,47-,48-,49-,50-,51-,52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-,77-,78-,79-,80-,81-,82-/m1/s1
• InChIKey: YWWOXIKBOAUAOT-RREXWODWSA-O
• XLogP: -9.65
• TPSA: 596.04 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 37
• Rotatable Bonds: 9
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1731.70
LogP ≤ 5	-9.65
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide?

The IUPAC name of 10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide (CID 101457314) is 10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide.

What is the SMILES notation for 10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide?

The canonical SMILES for 10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide is O=C(NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)c1cc2n3ccc(cc13)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C2=O.

What is the InChIKey of 10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide?

The InChIKey is YWWOXIKBOAUAOT-RREXWODWSA-O. The full InChI is InChI=1S/C82H99N5O36/c88-29-47-69-56(97)63(104)78(112-47)120-71-49(31-90)114-80(65(106)58(71)99)122-73-51(33-92)116-82(67(108)60(73)101)123-74-52(34-93)115-81(66(107)59(74)100)121-72-50(32-91)113-79(64(105)57(72)98)119-70-48(30-89)111-77(62(103)55(70)96)117-68-46(110-76(118-69)61(102)54(68)95)25-83-75(109)43-24-45-53(94)41-7-5-37(6-8-41)28-85-18-11-39(12-19-85)38-9-16-84(17-10-38)26-35-1-3-36(4-2-35)27-86-20-13-40(14-21-86)42-15-22-87(45)44(43)23-42/h1-24,46-52,54-74,76-82,88-93,95-108H,25-34H2/q+2/p+1/t46-,47-,48-,49-,50-,51-,52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-,77-,78-,79-,80-,81-,82-/m1/s1.

What are the key properties of 10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide?

10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide has a molecular weight of 1731.70 g/mol, XLogP of -9.65, 9 rotatable bonds, 21 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 10-oxo-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-5-aza-16,23,30-triazoniaoctacyclo[28.2.2.211,14.216,19.220,23.225,28.12,6.05,9]tritetraconta-1(33),2(43),3,6,8,11,13,16,18,20(38),21,23(37),25(36),26,28(35),30(34),31,39,41-nonadecaene-7-carboxamide is sourced from PubChem (CID 101457314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).