(18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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

C52H78ClNO13 — CID 87236613

About (18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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

(18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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 87236613) has the molecular formula C52H78ClNO13 and a molecular weight of 960.64 g/mol. Its IUPAC name is (18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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: (18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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: 87236613
• Molecular Formula: C52H78ClNO13
• Molecular Weight: 960.64 g/mol
• Exact Mass: 959.52
• IUPAC Name: (18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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: CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC(O)c4cc(C)cc(Cl)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C52H78ClNO13/c1-11-36-19-29(2)18-30(3)22-45(63-9)48-46(64-10)24-33(6)52(61,67-48)49(58)50(59)54-17-13-12-14-39(54)51(60)66-47(34(7)40(55)27-41(36)56)32(5)23-35-15-16-43(44(25-35)62-8)65-28-42(57)37-20-31(4)21-38(53)26-37/h19-21,23,26,30,33-36,39-40,42-48,55,57,61H,11-18,22,24-25,27-28H2,1-10H3/b29-19+,32-23?
• InChIKey: BGTRZQMERJJCEU-YCCHUGDLSA-N
• XLogP: 7.19
• TPSA: 187.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.64
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
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)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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 (18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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 87236613) is (18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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 (18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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 (18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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 CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OCC(O)c4cc(C)cc(Cl)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of (18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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 BGTRZQMERJJCEU-YCCHUGDLSA-N. The full InChI is InChI=1S/C52H78ClNO13/c1-11-36-19-29(2)18-30(3)22-45(63-9)48-46(64-10)24-33(6)52(61,67-48)49(58)50(59)54-17-13-12-14-39(54)51(60)66-47(34(7)40(55)27-41(36)56)32(5)23-35-15-16-43(44(25-35)62-8)65-28-42(57)37-20-31(4)21-38(53)26-37/h19-21,23,26,30,33-36,39-40,42-48,55,57,61H,11-18,22,24-25,27-28H2,1-10H3/b29-19+,32-23?.

What are the key properties of (18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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?

(18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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 960.64 g/mol, XLogP of 7.19, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-12-[1-[4-[2-(3-chloro-5-methylphenyl)-2-hydroxyethoxy]-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 87236613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).