(18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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

C52H79NO13 — CID 87236864

About (18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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

(18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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 87236864) has the molecular formula C52H79NO13 and a molecular weight of 926.20 g/mol. Its IUPAC name is (18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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 Name: (18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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: 87236864
• Molecular Formula: C52H79NO13
• Molecular Weight: 926.20 g/mol
• Exact Mass: 925.56
• IUPAC Name: (18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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
• SMILES: CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC(OC)c4ccccc4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C52H79NO13/c1-11-37-24-31(2)23-32(3)25-44(61-8)48-45(62-9)27-34(5)52(59,66-48)49(56)50(57)53-22-16-15-19-39(53)51(58)65-47(35(6)40(54)29-41(37)55)33(4)26-36-20-21-42(43(28-36)60-7)64-30-46(63-10)38-17-13-12-14-18-38/h12-14,17-18,24,26,32,34-37,39-40,42-48,54,59H,11,15-16,19-23,25,27-30H2,1-10H3/b31-24+,33-26?
• InChIKey: SBAPHOMLCNHVFJ-OVMIUGMXSA-N
• XLogP: 6.88
• TPSA: 176.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.20
LogP ≤ 5	6.88
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 (18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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 (18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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 87236864) is (18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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 (18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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 (18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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 CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC(OC)c4ccccc4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of (18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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 SBAPHOMLCNHVFJ-OVMIUGMXSA-N. The full InChI is InChI=1S/C52H79NO13/c1-11-37-24-31(2)23-32(3)25-44(61-8)48-45(62-9)27-34(5)52(59,66-48)49(56)50(57)53-22-16-15-19-39(53)51(58)65-47(35(6)40(54)29-41(37)55)33(4)26-36-20-21-42(43(28-36)60-7)64-30-46(63-10)38-17-13-12-14-18-38/h12-14,17-18,24,26,32,34-37,39-40,42-48,54,59H,11,15-16,19-23,25,27-30H2,1-10H3/b31-24+,33-26?.

What are the key properties of (18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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?

(18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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 926.20 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methoxy-2-phenylethoxy)cyclohexyl]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 87236864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).