(18E)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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

C48H73NO13 — CID 67770436

About (18E)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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 67770436) has the molecular formula C48H73NO13 and a molecular weight of 872.11 g/mol. Its IUPAC name is (18E)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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: 67770436
• Molecular Formula: C48H73NO13
• Molecular Weight: 872.11 g/mol
• Exact Mass: 871.51
• IUPAC Name: (18E)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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(OCc4ccco4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C48H73NO13/c1-10-34-21-28(2)20-29(3)22-41(57-8)44-42(58-9)24-31(5)48(55,62-44)45(52)46(53)49-18-12-11-15-36(49)47(54)61-43(32(6)37(50)26-38(34)51)30(4)23-33-16-17-39(40(25-33)56-7)60-27-35-14-13-19-59-35/h13-14,19,21,23,29,31-34,36-37,39-44,50,55H,10-12,15-18,20,22,24-27H2,1-9H3/b28-21+,30-23?
• InChIKey: XCNXKPFVWPOWAN-IJHPSONWSA-N
• XLogP: 6.29
• TPSA: 180.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.11
LogP ≤ 5	6.29
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-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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 67770436) is (18E)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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(OCc4ccco4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of (18E)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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 XCNXKPFVWPOWAN-IJHPSONWSA-N. The full InChI is InChI=1S/C48H73NO13/c1-10-34-21-28(2)20-29(3)22-41(57-8)44-42(58-9)24-31(5)48(55,62-44)45(52)46(53)49-18-12-11-15-36(49)47(54)61-43(32(6)37(50)26-38(34)51)30(4)23-33-16-17-39(40(25-33)56-7)60-27-35-14-13-19-59-35/h13-14,19,21,23,29,31-34,36-37,39-44,50,55H,10-12,15-18,20,22,24-27H2,1-9H3/b28-21+,30-23?.

What are the key properties of (18E)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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 872.11 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-17-ethyl-12-[1-[4-(furan-2-ylmethoxy)-3-methoxycyclohexyl]prop-1-en-2-yl]-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 67770436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).