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

About 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-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]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-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 57003557) has the molecular formula C58H80N2O12 and a molecular weight of 997.28 g/mol. Its IUPAC name is 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-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 Name	12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-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	57003557
Molecular Formula	C58H80N2O12
Molecular Weight	997.28 g/mol
Exact Mass	996.57
IUPAC Name	12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILES	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/C58H80N2O12/c1-10-42-27-35(2)26-36(3)28-51(68-8)54-52(69-9)30-38(5)58(66,72-54)55(63)56(64)60-24-15-14-18-46(60)57(65)71-53(39(6)47(61)33-48(42)62)37(4)29-41-19-22-49(50(31-41)67-7)70-44-20-21-45-43(32-44)23-25-59(45)34-40-16-12-11-13-17-40/h11-13,16-17,20-21,23,25,27,29,32,36,38-39,41-42,46-47,49-54,61,66H,10,14-15,18-19,22,24,26,28,30-31,33-34H2,1-9H3
InChIKey	BGECXIYNHCDXPA-UHFFFAOYSA-N
XLogP	8.56
TPSA	172.29 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	10
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.28
LogP ≤ 5	8.56
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-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 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 57003557) is 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-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 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-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 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-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(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]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-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 BGECXIYNHCDXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H80N2O12/c1-10-42-27-35(2)26-36(3)28-51(68-8)54-52(69-9)30-38(5)58(66,72-54)55(63)56(64)60-24-15-14-18-46(60)57(65)71-53(39(6)47(61)33-48(42)62)37(4)29-41-19-22-49(50(31-41)67-7)70-44-20-21-45-43(32-44)23-25-59(45)34-40-16-12-11-13-17-40/h11-13,16-17,20-21,23,25,27,29,32,36,38-39,41-42,46-47,49-54,61,66H,10,14-15,18-19,22,24,26,28,30-31,33-34H2,1-9H3.

What are the key properties of 12-[1-[4-(1-benzylindol-5-yl)oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-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]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-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 8.56, 10 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]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-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 57003557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).