12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C59H80N2O12 — CID 57133917

About 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 57133917) has the molecular formula C59H80N2O12 and a molecular weight of 1009.29 g/mol. Its IUPAC name is 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 57133917
• Molecular Formula: C59H80N2O12
• Molecular Weight: 1009.29 g/mol
• Exact Mass: 1008.57
• IUPAC Name: 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Oc4ccc5c(ccn5Cc5ccccc5)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C59H80N2O12/c1-10-16-44-28-36(2)27-37(3)29-52(69-8)55-53(70-9)31-39(5)59(67,73-55)56(64)57(65)61-25-15-14-19-47(61)58(66)72-54(40(6)48(62)34-49(44)63)38(4)30-42-20-23-50(51(32-42)68-7)71-45-21-22-46-43(33-45)24-26-60(46)35-41-17-12-11-13-18-41/h10-13,17-18,21-22,24,26,28,30,33,37,39-40,42,44,47-48,50-55,62,67H,1,14-16,19-20,23,25,27,29,31-32,34-35H2,2-9H3
• InChIKey: XCWFNIRHVDYXOO-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 172.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.29
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
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 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 57133917) is 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

What is the SMILES notation for 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Oc4ccc5c(ccn5Cc5ccccc5)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is XCWFNIRHVDYXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H80N2O12/c1-10-16-44-28-36(2)27-37(3)29-52(69-8)55-53(70-9)31-39(5)59(67,73-55)56(64)57(65)61-25-15-14-19-47(61)58(66)72-54(40(6)48(62)34-49(44)63)38(4)30-42-20-23-50(51(32-42)68-7)71-45-21-22-46-43(33-45)24-26-60(46)35-41-17-12-11-13-18-41/h10-13,17-18,21-22,24,26,28,30,33,37,39-40,42,44,47-48,50-55,62,67H,1,14-16,19-20,23,25,27,29,31-32,34-35H2,2-9H3.

What are the key properties of 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 1009.29 g/mol, XLogP of 8.73, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 57133917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).