(18E)-12-[1-[4-(benzylamino)-3-prop-2-enoxycyclohexyl]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

C52H78N2O11 — CID 88503857

About (18E)-12-[1-[4-(benzylamino)-3-prop-2-enoxycyclohexyl]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-(benzylamino)-3-prop-2-enoxycyclohexyl]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 88503857) has the molecular formula C52H78N2O11 and a molecular weight of 907.20 g/mol. Its IUPAC name is (18E)-12-[1-[4-(benzylamino)-3-prop-2-enoxycyclohexyl]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-(benzylamino)-3-prop-2-enoxycyclohexyl]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: 88503857
• Molecular Formula: C52H78N2O11
• Molecular Weight: 907.20 g/mol
• Exact Mass: 906.56
• IUPAC Name: (18E)-12-[1-[4-(benzylamino)-3-prop-2-enoxycyclohexyl]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: C=CCOC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)C/C(C)=C/C(CC)C(=O)CC(O)C2C)C(OC)CC3C)CCC1NCc1ccccc1
• InChI: InChI=1S/C52H78N2O11/c1-10-23-63-44-29-38(20-21-40(44)53-31-37-17-13-12-14-18-37)27-34(5)47-36(7)42(55)30-43(56)39(11-2)25-32(3)24-33(4)26-45(61-8)48-46(62-9)28-35(6)52(60,65-48)49(57)50(58)54-22-16-15-19-41(54)51(59)64-47/h10,12-14,17-18,25,27,33,35-36,38-42,44-48,53,55,60H,1,11,15-16,19-24,26,28-31H2,2-9H3/b32-25+,34-27?
• InChIKey: KRIIHDFYOSZBNE-QPCINRDUSA-N
• XLogP: 6.83
• TPSA: 170.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.20
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(benzylamino)-3-prop-2-enoxycyclohexyl]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-(benzylamino)-3-prop-2-enoxycyclohexyl]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 88503857) is (18E)-12-[1-[4-(benzylamino)-3-prop-2-enoxycyclohexyl]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-(benzylamino)-3-prop-2-enoxycyclohexyl]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-(benzylamino)-3-prop-2-enoxycyclohexyl]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 C=CCOC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)C/C(C)=C/C(CC)C(=O)CC(O)C2C)C(OC)CC3C)CCC1NCc1ccccc1.

What is the InChIKey of (18E)-12-[1-[4-(benzylamino)-3-prop-2-enoxycyclohexyl]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 KRIIHDFYOSZBNE-QPCINRDUSA-N. The full InChI is InChI=1S/C52H78N2O11/c1-10-23-63-44-29-38(20-21-40(44)53-31-37-17-13-12-14-18-37)27-34(5)47-36(7)42(55)30-43(56)39(11-2)25-32(3)24-33(4)26-45(61-8)48-46(62-9)28-35(6)52(60,65-48)49(57)50(58)54-22-16-15-19-41(54)51(59)64-47/h10,12-14,17-18,25,27,33,35-36,38-42,44-48,53,55,60H,1,11,15-16,19-24,26,28-31H2,2-9H3/b32-25+,34-27?.

What are the key properties of (18E)-12-[1-[4-(benzylamino)-3-prop-2-enoxycyclohexyl]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-(benzylamino)-3-prop-2-enoxycyclohexyl]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 907.20 g/mol, XLogP of 6.83, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-12-[1-[4-(benzylamino)-3-prop-2-enoxycyclohexyl]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 88503857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).