(2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate

C88H140N6O25 — CID 135762809

About (2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate

(2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate (PubChem CID 135762809) has the molecular formula C88H140N6O25 and a molecular weight of 1682.10 g/mol. Its IUPAC name is (2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate.

Molecular Properties

• Compound Name: (2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate
• PubChem CID: 135762809
• Molecular Formula: C88H140N6O25
• Molecular Weight: 1682.10 g/mol
• Exact Mass: 1680.99
• IUPAC Name: (2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)OC([C@H]2C)[C@]1(C)O.CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C46H62N4O11.C42H78N2O14/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46;1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h12-15,20,22-23,25-27,30,37-38,41,52-55H,16-19,21H2,1-11H3,(H,47,57);22-37,39,43,45-46,48-49H,15-21H2,1-14H3/b13-12-,20-15-,24-14+;/t23-,25+,26+,27-,30-,37-,38+,41-,45-;22-,23?,24+,25?,26-,27?,28?,29-,30-,31?,32+,33?,34-,35?,36-,37?,39?,40-,41?,42-/m01/s1
• InChIKey: PUJLFEWYTNATQB-NLGWSVRDSA-N
• XLogP: 6.95
• TPSA: 405.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1682.10
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate?

The IUPAC name of (2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate (CID 135762809) is (2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate.

What is the SMILES notation for (2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate?

The canonical SMILES for (2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)OC([C@H]2C)[C@]1(C)O.CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of (2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate?

The InChIKey is PUJLFEWYTNATQB-NLGWSVRDSA-N. The full InChI is InChI=1S/C46H62N4O11.C42H78N2O14/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46;1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h12-15,20,22-23,25-27,30,37-38,41,52-55H,16-19,21H2,1-11H3,(H,47,57);22-37,39,43,45-46,48-49H,15-21H2,1-14H3/b13-12-,20-15-,24-14+;/t23-,25+,26+,27-,30-,37-,38+,41-,45-;22-,23?,24+,25?,26-,27?,28?,29-,30-,31?,32+,33?,34-,35?,36-,37?,39?,40-,41?,42-/m01/s1.

What are the key properties of (2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate?

(2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate has a molecular weight of 1682.10 g/mol, XLogP of 6.95, 16 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,6R,7R,9R,10R,12R,13S,15R,17S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one;[(7S,9Z,11S,12R,13R,14S,15R,16R,17S,18S,19Z,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate is sourced from PubChem (CID 135762809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).