[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride

C75H112Cl3N7O17 — CID 159470838

About [(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride

[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride (PubChem CID 159470838) has the molecular formula C75H112Cl3N7O17 and a molecular weight of 1490.11 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride
• PubChem CID: 159470838
• Molecular Formula: C75H112Cl3N7O17
• Molecular Weight: 1490.11 g/mol
• Exact Mass: 1487.72
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride
• SMILES: C=CCCC1=C2C[C@@H](C)[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.C=CC[NH2+]c1c(O)cc2c(O)c1C[C@@H](C)[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)N2.CN1CCC(C(=O)Cl)CC1.C[NH+]1CCC(C(=O)[O-])CC1.Cl.[Cl-]
• InChI: InChI=1S/C31H42N2O7.C30H43N3O7.C7H12ClNO.C7H13NO2.2ClH/c1-8-9-13-22-23-15-21(6)29(39-7)26(35)19(4)14-20(5)28(40-31(32)38)17(2)11-10-12-18(3)30(37)33-24(27(23)36)16-25(22)34;1-8-12-32-24-21-14-20(6)28(39-7)25(35)18(4)13-19(5)27(40-30(31)38)16(2)10-9-11-17(3)29(37)33-22(26(21)36)15-23(24)34;1-9-4-2-6(3-5-9)7(8)10;1-8-4-2-6(3-5-8)7(9)10;;/h8,10-12,14,16-17,19,21,26,28-29,35H,1,9,13,15H2,2-7H3,(H2,32,38)(H,33,37);8-11,13,15-16,18,20,25,27-28,32,34-36H,1,12,14H2,2-7H3,(H2,31,38)(H,33,37);6H,2-5H2,1H3;6H,2-5H2,1H3,(H,9,10);2*1H/b11-10-,18-12+,20-14+;10-9-,17-11+,19-13+;;;;/t17-,19-,21+,26+,28+,29-;16-,18-,20+,25+,27+,28-;;;;/m00..../s1
• InChIKey: RTOIUIIMPZUOEF-WLRPGJQCSA-N
• XLogP: 3.35
• TPSA: 377.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.11
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride?

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride (CID 159470838) is [(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride.

What is the SMILES notation for [(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride?

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride is C=CCCC1=C2C[C@@H](C)[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.C=CC[NH2+]c1c(O)cc2c(O)c1C[C@@H](C)[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)N2.CN1CCC(C(=O)Cl)CC1.C[NH+]1CCC(C(=O)[O-])CC1.Cl.[Cl-].

What is the InChIKey of [(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride?

The InChIKey is RTOIUIIMPZUOEF-WLRPGJQCSA-N. The full InChI is InChI=1S/C31H42N2O7.C30H43N3O7.C7H12ClNO.C7H13NO2.2ClH/c1-8-9-13-22-23-15-21(6)29(39-7)26(35)19(4)14-20(5)28(40-31(32)38)17(2)11-10-12-18(3)30(37)33-24(27(23)36)16-25(22)34;1-8-12-32-24-21-14-20(6)28(39-7)25(35)18(4)13-19(5)27(40-30(31)38)16(2)10-9-11-17(3)29(37)33-22(26(21)36)15-23(24)34;1-9-4-2-6(3-5-9)7(8)10;1-8-4-2-6(3-5-8)7(9)10;;/h8,10-12,14,16-17,19,21,26,28-29,35H,1,9,13,15H2,2-7H3,(H2,32,38)(H,33,37);8-11,13,15-16,18,20,25,27-28,32,34-36H,1,12,14H2,2-7H3,(H2,31,38)(H,33,37);6H,2-5H2,1H3;6H,2-5H2,1H3,(H,9,10);2*1H/b11-10-,18-12+,20-14+;10-9-,17-11+,19-13+;;;;/t17-,19-,21+,26+,28+,29-;16-,18-,20+,25+,27+,28-;;;;/m00..../s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride?

[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride has a molecular weight of 1490.11 g/mol, XLogP of 3.35, 12 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-18-but-3-enyl-13-hydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3,19,21-trioxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17-pentaen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13R,14S,15R)-9-carbamoyloxy-13,19,21-trihydroxy-14-methoxy-4,8,10,12,15-pentamethyl-3-oxo-2-azabicyclo[15.3.1]henicosa-1(20),4,6,10,17(21),18-hexaen-18-yl]-prop-2-enylazanium;1-methylpiperidine-4-carbonyl chloride;1-methylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride is sourced from PubChem (CID 159470838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).