17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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

C52H79NO13 — CID 57050761

About 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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 57050761) has the molecular formula C52H79NO13 and a molecular weight of 926.20 g/mol. Its IUPAC name is 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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: 57050761
• Molecular Formula: C52H79NO13
• Molecular Weight: 926.20 g/mol
• Exact Mass: 925.56
• IUPAC Name: 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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(O)(CCC(O)c4ccccc4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C52H79NO13/c1-10-37-25-31(2)24-32(3)26-43(62-7)47-44(63-8)28-34(5)52(61,66-47)48(57)49(58)53-23-15-14-18-39(53)50(59)65-46(35(6)41(55)30-42(37)56)33(4)27-36-19-21-51(60,45(29-36)64-9)22-20-40(54)38-16-12-11-13-17-38/h11-13,16-17,25,27,32,34-37,39-41,43-47,54-55,60-61H,10,14-15,18-24,26,28-30H2,1-9H3
• InChIKey: TXHLGUPJEJVMDZ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 198.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.20
LogP ≤ 5	6.36
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-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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 57050761) is 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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(O)(CCC(O)c4ccccc4)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-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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 TXHLGUPJEJVMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H79NO13/c1-10-37-25-31(2)24-32(3)26-43(62-7)47-44(63-8)28-34(5)52(61,66-47)48(57)49(58)53-23-15-14-18-39(53)50(59)65-46(35(6)41(55)30-42(37)56)33(4)27-36-19-21-51(60,45(29-36)64-9)22-20-40(54)38-16-12-11-13-17-38/h11-13,16-17,25,27,32,34-37,39-41,43-47,54-55,60-61H,10,14-15,18-24,26,28-30H2,1-9H3.

What are the key properties of 17-ethyl-1,14-dihydroxy-12-[1-[4-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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 926.20 g/mol, XLogP of 6.36, 10 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-hydroxy-4-(3-hydroxy-3-phenylpropyl)-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 57050761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).