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

C58H80N2O12 — CID 57324044

IUPAC17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILESCCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Oc4ccc5c(c4)c(-c4ccccc4)cn5C)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
InChIInChI=1S/C58H80N2O12/c1-11-40-26-34(2)25-35(3)27-51(68-9)54-52(69-10)29-37(5)58(66,72-54)55(63)56(64)60-24-16-15-19-46(60)57(65)71-53(38(6)47(61)32-48(40)62)36(4)28-39-20-23-49(50(30-39)67-8)70-42-21-22-45-43(31-42)44(33-59(45)7)41-17-13-12-14-18-41/h12-14,17-18,21-22,26,28,31,33,35,37-40,46-47,49-54,61,66H,11,15-16,19-20,23-25,27,29-30,32H2,1-10H3
InChIKeyTWJIGBWOUOZCGQ-UHFFFAOYSA-N
MW997.28 g/mol
LogP8.72
Rot. Bonds9

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

17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 57324044) has the molecular formula C58H80N2O12 and a molecular weight of 997.28 g/mol. Its IUPAC name is 17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

Compound Name17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
PubChem CID57324044
Molecular FormulaC58H80N2O12
Molecular Weight997.28 g/mol
Exact Mass996.57
IUPAC Name17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILESCCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Oc4ccc5c(c4)c(-c4ccccc4)cn5C)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
InChIInChI=1S/C58H80N2O12/c1-11-40-26-34(2)25-35(3)27-51(68-9)54-52(69-10)29-37(5)58(66,72-54)55(63)56(64)60-24-16-15-19-46(60)57(65)71-53(38(6)47(61)32-48(40)62)36(4)28-39-20-23-49(50(30-39)67-8)70-42-21-22-45-43(31-42)44(33-59(45)7)41-17-13-12-14-18-41/h12-14,17-18,21-22,26,28,31,33,35,37-40,46-47,49-54,61,66H,11,15-16,19-20,23-25,27,29-30,32H2,1-10H3
InChIKeyTWJIGBWOUOZCGQ-UHFFFAOYSA-N
XLogP8.72
TPSA172.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.28
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?
The IUPAC name of 17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 57324044) is 17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.
What is the SMILES notation for 17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?
The canonical SMILES for 17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Oc4ccc5c(c4)c(-c4ccccc4)cn5C)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.
What is the InChIKey of 17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?
The InChIKey is TWJIGBWOUOZCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H80N2O12/c1-11-40-26-34(2)25-35(3)27-51(68-9)54-52(69-10)29-37(5)58(66,72-54)55(63)56(64)60-24-16-15-19-46(60)57(65)71-53(38(6)47(61)32-48(40)62)36(4)28-39-20-23-49(50(30-39)67-8)70-42-21-22-45-43(31-42)44(33-59(45)7)41-17-13-12-14-18-41/h12-14,17-18,21-22,26,28,31,33,35,37-40,46-47,49-54,61,66H,11,15-16,19-20,23-25,27,29-30,32H2,1-10H3.
What are the key properties of 17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?
17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 997.28 g/mol, XLogP of 8.72, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(1-methyl-3-phenylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 57324044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).