17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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

C46H76N2O12 — CID 57026586

About 17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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

17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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 57026586) has the molecular formula C46H76N2O12 and a molecular weight of 849.12 g/mol. Its IUPAC name is 17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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: 17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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: 57026586
• Molecular Formula: C46H76N2O12
• Molecular Weight: 849.12 g/mol
• Exact Mass: 848.54
• IUPAC Name: 17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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(NCC(C)O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C46H76N2O12/c1-11-33-19-26(2)18-27(3)20-39(57-9)42-40(58-10)22-29(5)46(55,60-42)43(52)44(53)48-17-13-12-14-35(48)45(54)59-41(31(7)36(50)24-37(33)51)28(4)21-32-15-16-34(38(23-32)56-8)47-25-30(6)49/h19,21,27,29-36,38-42,47,49-50,55H,11-18,20,22-25H2,1-10H3
• InChIKey: UMNXEIURRWQIQR-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 190.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.12
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
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 17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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 17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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 57026586) is 17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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 17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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 17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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(NCC(C)O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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 UMNXEIURRWQIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76N2O12/c1-11-33-19-26(2)18-27(3)20-39(57-9)42-40(58-10)22-29(5)46(55,60-42)43(52)44(53)48-17-13-12-14-35(48)45(54)59-41(31(7)36(50)24-37(33)51)28(4)21-32-15-16-34(38(23-32)56-8)47-25-30(6)49/h19,21,27,29-36,38-42,47,49-50,55H,11-18,20,22-25H2,1-10H3.

What are the key properties of 17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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?

17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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 849.12 g/mol, XLogP of 4.45, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-1,14-dihydroxy-12-[1-[4-(2-hydroxypropylamino)-3-methoxycyclohexyl]prop-1-en-2-yl]-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 57026586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).