[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride

C132H179ClN6O41 — CID 163762816

About [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride

[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride (PubChem CID 163762816) has the molecular formula C132H179ClN6O41 and a molecular weight of 2541.34 g/mol. Its IUPAC name is [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride.

Molecular Properties

• Compound Name: [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride
• PubChem CID: 163762816
• Molecular Formula: C132H179ClN6O41
• Molecular Weight: 2541.34 g/mol
• Exact Mass: 2539.18
• IUPAC Name: [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](C)/C=C(\C)[C@@H](OC)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)[C@H](OC)C2)C[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](C)/C=C(\C)[C@@H](OC)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.O=C(Cl)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C66H89N3O21.C59H86N2O17.C7H4ClNO3/c1-39-17-13-12-14-18-40(2)54(81-8)37-51-26-20-45(7)66(76,90-51)61(71)62(72)67-32-16-15-19-52(67)63(73)87-55(42(4)35-46-21-31-53(57(36-46)82-9)88-64(74)85-49-27-22-47(23-28-49)68(77)78)38-56(89-65(75)86-50-29-24-48(25-30-50)69(79)80)41(3)34-44(6)59(83-10)60(84-11)58(70)43(5)33-39;1-35-17-13-12-14-18-36(2)48(71-8)33-45-24-20-41(7)59(68,78-45)55(64)56(65)60-28-16-15-19-46(60)57(66)76-49(38(4)31-42-21-27-47(62)51(32-42)72-9)34-50(77-58(67)75-44-25-22-43(23-26-44)61(69)70)37(3)30-40(6)53(73-10)54(74-11)52(63)39(5)29-35;8-7(10)5-1-3-6(4-2-5)9(11)12/h12-14,17-18,22-25,27-30,34,39,41-43,45-46,51-57,59-60,76H,15-16,19-21,26,31-33,35-38H2,1-11H3;12-14,17-18,22-23,25-26,30,35,37-39,41-42,45-51,53-54,62,68H,15-16,19-21,24,27-29,31-34H2,1-11H3;1-4H/b14-12+,17-13-,40-18+,44-34+;14-12+,17-13-,36-18+,40-30+;/t39-,41-,42-,43-,45-,46+,51+,52+,53-,54+,55+,56-,57-,59-,60+,66-;35-,37-,38-,39-,41-,42+,45+,46+,47-,48+,49+,50-,51-,53-,54+,59-;/m11./s1
• InChIKey: LZQXXECDEYBEME-RTMYXTLWSA-N
• XLogP: 21.62
• TPSA: 610.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 41
• Rotatable Bonds: 25
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2541.34
LogP ≤ 5	21.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride?

The IUPAC name of [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride (CID 163762816) is [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride.

What is the SMILES notation for [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride?

The canonical SMILES for [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](C)/C=C(\C)[C@@H](OC)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)[C@H](OC)C2)C[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](C)/C=C(\C)[C@@H](OC)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.O=C(Cl)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride?

The InChIKey is LZQXXECDEYBEME-RTMYXTLWSA-N. The full InChI is InChI=1S/C66H89N3O21.C59H86N2O17.C7H4ClNO3/c1-39-17-13-12-14-18-40(2)54(81-8)37-51-26-20-45(7)66(76,90-51)61(71)62(72)67-32-16-15-19-52(67)63(73)87-55(42(4)35-46-21-31-53(57(36-46)82-9)88-64(74)85-49-27-22-47(23-28-49)68(77)78)38-56(89-65(75)86-50-29-24-48(25-30-50)69(79)80)41(3)34-44(6)59(83-10)60(84-11)58(70)43(5)33-39;1-35-17-13-12-14-18-36(2)48(71-8)33-45-24-20-41(7)59(68,78-45)55(64)56(65)60-28-16-15-19-46(60)57(66)76-49(38(4)31-42-21-27-47(62)51(32-42)72-9)34-50(77-58(67)75-44-25-22-43(23-26-44)61(69)70)37(3)30-40(6)53(73-10)54(74-11)52(63)39(5)29-35;8-7(10)5-1-3-6(4-2-5)9(11)12/h12-14,17-18,22-25,27-30,34,39,41-43,45-46,51-57,59-60,76H,15-16,19-21,26,31-33,35-38H2,1-11H3;12-14,17-18,22-23,25-26,30,35,37-39,41-42,45-51,53-54,62,68H,15-16,19-21,24,27-29,31-34H2,1-11H3;1-4H/b14-12+,17-13-,40-18+,44-34+;14-12+,17-13-,36-18+,40-30+;/t39-,41-,42-,43-,45-,46+,51+,52+,53-,54+,55+,56-,57-,59-,60+,66-;35-,37-,38-,39-,41-,42+,45+,46+,47-,48+,49+,50-,51-,53-,54+,59-;/m11./s1.

What are the key properties of [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride?

[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride has a molecular weight of 2541.34 g/mol, XLogP of 21.62, 25 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] (4-nitrophenyl) carbonate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-14-(4-nitrophenoxy)carbonyloxy-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] (4-nitrophenyl) carbonate;4-nitrobenzoyl chloride is sourced from PubChem (CID 163762816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).