[(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid

C60H91N3O17S — CID 22726541

About [(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid

[(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid (PubChem CID 22726541) has the molecular formula C60H91N3O17S and a molecular weight of 1158.46 g/mol. Its IUPAC name is [(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid.

Molecular Properties

• Compound Name: [(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid
• PubChem CID: 22726541
• Molecular Formula: C60H91N3O17S
• Molecular Weight: 1158.46 g/mol
• Exact Mass: 1157.61
• IUPAC Name: [(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid
• 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)CC2CC[C@H](OC(=O)NCCc3ccccn3)[C@@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C\C=C\1C.CS(=O)(=O)O
• InChI: InChI=1S/C59H87N3O14.CH4O3S/c1-36-18-12-11-13-19-37(2)49(71-8)34-45-24-22-42(7)59(70,76-45)55(66)56(67)62-29-17-15-21-46(62)57(68)74-50(35-47(63)38(3)31-41(6)53(65)54(73-10)52(64)40(5)30-36)39(4)32-43-23-25-48(51(33-43)72-9)75-58(69)61-28-26-44-20-14-16-27-60-44;1-5(2,3)4/h11-14,16,18-20,27,31,36,38-40,42-43,45-46,48-51,53-54,65,70H,15,17,21-26,28-30,32-35H2,1-10H3,(H,61,69);1H3,(H,2,3,4)/b13-11-,18-12+,37-19+,41-31-;/t36-,38-,39-,40-,42-,43?,45+,46+,48+,49+,50+,51+,53-,54+,59-;/m1./s1
• InChIKey: IDMAKHUIUGYPHM-QERXNRFYSA-N
• XLogP: 7.06
• TPSA: 280.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.46
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid?

The IUPAC name of [(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid (CID 22726541) is [(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid.

What is the SMILES notation for [(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid?

The canonical SMILES for [(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid 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)CC2CC[C@H](OC(=O)NCCc3ccccn3)[C@@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C\C=C\1C.CS(=O)(=O)O.

What is the InChIKey of [(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid?

The InChIKey is IDMAKHUIUGYPHM-QERXNRFYSA-N. The full InChI is InChI=1S/C59H87N3O14.CH4O3S/c1-36-18-12-11-13-19-37(2)49(71-8)34-45-24-22-42(7)59(70,76-45)55(66)56(67)62-29-17-15-21-46(62)57(68)74-50(35-47(63)38(3)31-41(6)53(65)54(73-10)52(64)40(5)30-36)39(4)32-43-23-25-48(51(33-43)72-9)75-58(69)61-28-26-44-20-14-16-27-60-44;1-5(2,3)4/h11-14,16,18-20,27,31,36,38-40,42-43,45-46,48-51,53-54,65,70H,15,17,21-26,28-30,32-35H2,1-10H3,(H,61,69);1H3,(H,2,3,4)/b13-11-,18-12+,37-19+,41-31-;/t36-,38-,39-,40-,42-,43?,45+,46+,48+,49+,50+,51+,53-,54+,59-;/m1./s1.

What are the key properties of [(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid?

[(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid has a molecular weight of 1158.46 g/mol, XLogP of 7.06, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-pyridin-2-ylethyl)carbamate;methanesulfonic acid is sourced from PubChem (CID 22726541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).