[(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate

C60H97N3O14 — CID 23327693

About [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate

[(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate (PubChem CID 23327693) has the molecular formula C60H97N3O14 and a molecular weight of 1084.44 g/mol. Its IUPAC name is [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate
• PubChem CID: 23327693
• Molecular Formula: C60H97N3O14
• Molecular Weight: 1084.44 g/mol
• Exact Mass: 1083.70
• IUPAC Name: [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate
• SMILES: CCCN(CCC)CCNC(=O)O[C@@H]1CCC(CC(C)C2CC(=O)C(C)/C=C(/C)[C@@H](O)C(OC)C(=O)[C@H](C)CC(C)/C=C/C=C\C=C(/C)C(OC)CC3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC1OC
• InChI: InChI=1S/C60H97N3O14/c1-13-28-62(29-14-2)31-27-61-59(70)76-49-26-24-45(35-52(49)73-11)34-41(6)51-37-48(64)40(5)33-43(8)54(66)55(74-12)53(65)42(7)32-38(3)20-16-15-17-21-39(4)50(72-10)36-46-25-23-44(9)60(71,77-46)56(67)57(68)63-30-19-18-22-47(63)58(69)75-51/h15-17,20-21,33,38,40-42,44-47,49-52,54-55,66,71H,13-14,18-19,22-32,34-37H2,1-12H3,(H,61,70)/b17-15-,20-16+,39-21+,43-33-/t38?,40?,41?,42-,44-,45?,46?,47+,49-,50?,51?,52?,54-,55?,60-/m1/s1
• InChIKey: OTEKRNNOFSTGSU-KKDGUFDWSA-N
• XLogP: 8.04
• TPSA: 216.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.44
LogP ≤ 5	8.04
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 [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate?

The IUPAC name of [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate (CID 23327693) is [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate.

What is the SMILES notation for [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate?

The canonical SMILES for [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate is CCCN(CCC)CCNC(=O)O[C@@H]1CCC(CC(C)C2CC(=O)C(C)/C=C(/C)[C@@H](O)C(OC)C(=O)[C@H](C)CC(C)/C=C/C=C\C=C(/C)C(OC)CC3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC1OC.

What is the InChIKey of [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate?

The InChIKey is OTEKRNNOFSTGSU-KKDGUFDWSA-N. The full InChI is InChI=1S/C60H97N3O14/c1-13-28-62(29-14-2)31-27-61-59(70)76-49-26-24-45(35-52(49)73-11)34-41(6)51-37-48(64)40(5)33-43(8)54(66)55(74-12)53(65)42(7)32-38(3)20-16-15-17-21-39(4)50(72-10)36-46-25-23-44(9)60(71,77-46)56(67)57(68)63-30-19-18-22-47(63)58(69)75-51/h15-17,20-21,33,38,40-42,44-47,49-52,54-55,66,71H,13-14,18-19,22-32,34-37H2,1-12H3,(H,61,70)/b17-15-,20-16+,39-21+,43-33-/t38?,40?,41?,42-,44-,45?,46?,47+,49-,50?,51?,52?,54-,55?,60-/m1/s1.

What are the key properties of [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate?

[(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate has a molecular weight of 1084.44 g/mol, XLogP of 8.04, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(dipropylamino)ethyl]carbamate is sourced from PubChem (CID 23327693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).