[(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-(pyridin-3-ylmethyl)carbamate;hydrochloride

C58H86ClN3O14 — CID 22871130

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-(pyridin-3-ylmethyl)carbamate;hydrochloride

[(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-(pyridin-3-ylmethyl)carbamate;hydrochloride (PubChem CID 22871130) has the molecular formula C58H86ClN3O14 and a molecular weight of 1084.79 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-(pyridin-3-ylmethyl)carbamate;hydrochloride.

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-(pyridin-3-ylmethyl)carbamate;hydrochloride
• PubChem CID: 22871130
• Molecular Formula: C58H86ClN3O14
• Molecular Weight: 1084.79 g/mol
• Exact Mass: 1083.58
• 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-(pyridin-3-ylmethyl)carbamate;hydrochloride
• 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)NCc3cccnc3)[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.Cl
• InChI: InChI=1S/C58H85N3O14.ClH/c1-35-17-12-11-13-18-36(2)48(70-8)31-44-23-21-41(7)58(69,75-44)54(65)55(66)61-26-15-14-20-45(61)56(67)73-49(32-46(62)37(3)28-40(6)52(64)53(72-10)51(63)39(5)27-35)38(4)29-42-22-24-47(50(30-42)71-9)74-57(68)60-34-43-19-16-25-59-33-43;/h11-13,16-19,25,28,33,35,37-39,41-42,44-45,47-50,52-53,64,69H,14-15,20-24,26-27,29-32,34H2,1-10H3,(H,60,68);1H/b13-11-,17-12+,36-18+,40-28-;/t35-,37-,38-,39-,41-,42?,44+,45+,47+,48+,49+,50+,52-,53+,58-;/m1./s1
• InChIKey: DQGCDEOSGGOEPA-UJYKREOJSA-N
• XLogP: 7.93
• TPSA: 226.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.79
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(pyridin-3-ylmethyl)carbamate;hydrochloride?

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-(pyridin-3-ylmethyl)carbamate;hydrochloride (CID 22871130) 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-(pyridin-3-ylmethyl)carbamate;hydrochloride.

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-(pyridin-3-ylmethyl)carbamate;hydrochloride?

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-(pyridin-3-ylmethyl)carbamate;hydrochloride 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)NCc3cccnc3)[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.Cl.

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-(pyridin-3-ylmethyl)carbamate;hydrochloride?

The InChIKey is DQGCDEOSGGOEPA-UJYKREOJSA-N. The full InChI is InChI=1S/C58H85N3O14.ClH/c1-35-17-12-11-13-18-36(2)48(70-8)31-44-23-21-41(7)58(69,75-44)54(65)55(66)61-26-15-14-20-45(61)56(67)73-49(32-46(62)37(3)28-40(6)52(64)53(72-10)51(63)39(5)27-35)38(4)29-42-22-24-47(50(30-42)71-9)74-57(68)60-34-43-19-16-25-59-33-43;/h11-13,16-19,25,28,33,35,37-39,41-42,44-45,47-50,52-53,64,69H,14-15,20-24,26-27,29-32,34H2,1-10H3,(H,60,68);1H/b13-11-,17-12+,36-18+,40-28-;/t35-,37-,38-,39-,41-,42?,44+,45+,47+,48+,49+,50+,52-,53+,58-;/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-(pyridin-3-ylmethyl)carbamate;hydrochloride?

[(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-(pyridin-3-ylmethyl)carbamate;hydrochloride has a molecular weight of 1084.79 g/mol, XLogP of 7.93, 9 rotatable bonds, 3 hydrogen bond donors, and 15 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-(pyridin-3-ylmethyl)carbamate;hydrochloride is sourced from PubChem (CID 22871130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).