(17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone

C51H73N3O12 — CID 123615630

About (17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone

(17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone (PubChem CID 123615630) has the molecular formula C51H73N3O12 and a molecular weight of 920.15 g/mol. Its IUPAC name is (17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone
• PubChem CID: 123615630
• Molecular Formula: C51H73N3O12
• Molecular Weight: 920.15 g/mol
• Exact Mass: 919.52
• IUPAC Name: (17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone
• SMILES: COC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)CC(C)/C=C(/C/C=C/c4nc5ccccc5[nH]4)C(=O)CC(O)C2C)C(OC)CC3C)CCC1O
• InChI: InChI=1S/C51H73N3O12/c1-29-22-30(2)24-43(63-7)47-44(64-8)26-32(4)51(61,66-47)48(58)49(59)54-21-12-11-17-38(54)50(60)65-46(31(3)25-34-19-20-39(55)42(27-34)62-6)33(5)40(56)28-41(57)35(23-29)14-13-18-45-52-36-15-9-10-16-37(36)53-45/h9-10,13,15-16,18,23,25,29-30,32-34,38-40,42-44,46-47,55-56,61H,11-12,14,17,19-22,24,26-28H2,1-8H3,(H,52,53)/b18-13+,31-25?,35-23-
• InChIKey: BGAQFSNFXVVOGK-CPRNJQFISA-N
• XLogP: 6.04
• TPSA: 207.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.15
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 (17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone?

The IUPAC name of (17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone (CID 123615630) is (17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone.

What is the SMILES notation for (17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone?

The canonical SMILES for (17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone is COC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)CC(C)/C=C(/C/C=C/c4nc5ccccc5[nH]4)C(=O)CC(O)C2C)C(OC)CC3C)CCC1O.

What is the InChIKey of (17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone?

The InChIKey is BGAQFSNFXVVOGK-CPRNJQFISA-N. The full InChI is InChI=1S/C51H73N3O12/c1-29-22-30(2)24-43(63-7)47-44(64-8)26-32(4)51(61,66-47)48(58)49(59)54-21-12-11-17-38(54)50(60)65-46(31(3)25-34-19-20-39(55)42(27-34)62-6)33(5)40(56)28-41(57)35(23-29)14-13-18-45-52-36-15-9-10-16-37(36)53-45/h9-10,13,15-16,18,23,25,29-30,32-34,38-40,42-44,46-47,55-56,61H,11-12,14,17,19-22,24,26-28H2,1-8H3,(H,52,53)/b18-13+,31-25?,35-23-.

What are the key properties of (17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone?

(17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone has a molecular weight of 920.15 g/mol, XLogP of 6.04, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (17E)-17-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enyl]-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone is sourced from PubChem (CID 123615630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).