17-ethyl-1,14-dihydroxy-12-[1-[4-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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

C54H81N3O12 — CID 57216630

About 17-ethyl-1,14-dihydroxy-12-[1-[4-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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 57216630) has the molecular formula C54H81N3O12 and a molecular weight of 964.25 g/mol. Its IUPAC name is 17-ethyl-1,14-dihydroxy-12-[1-[4-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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: 57216630
• Molecular Formula: C54H81N3O12
• Molecular Weight: 964.25 g/mol
• Exact Mass: 963.58
• IUPAC Name: 17-ethyl-1,14-dihydroxy-12-[1-[4-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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(NCc4ccc5c(ccn5CCO)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C54H81N3O12/c1-10-39-24-32(2)23-33(3)25-47(66-8)50-48(67-9)27-35(5)54(64,69-50)51(61)52(62)57-19-12-11-13-43(57)53(63)68-49(36(6)44(59)30-45(39)60)34(4)26-37-14-16-41(46(29-37)65-7)55-31-38-15-17-42-40(28-38)18-20-56(42)21-22-58/h15,17-18,20,24,26,28,33,35-37,39,41,43-44,46-50,55,58-59,64H,10-14,16,19,21-23,25,27,29-31H2,1-9H3
• InChIKey: JTCZDHXWMFYTED-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 195.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.25
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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 57216630) is 17-ethyl-1,14-dihydroxy-12-[1-[4-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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(NCc4ccc5c(ccn5CCO)c4)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-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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 JTCZDHXWMFYTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H81N3O12/c1-10-39-24-32(2)23-33(3)25-47(66-8)50-48(67-9)27-35(5)54(64,69-50)51(61)52(62)57-19-12-11-13-43(57)53(63)68-49(36(6)44(59)30-45(39)60)34(4)26-37-14-16-41(46(29-37)65-7)55-31-38-15-17-42-40(28-38)18-20-56(42)21-22-58/h15,17-18,20,24,26,28,33,35-37,39,41,43-44,46-50,55,58-59,64H,10-14,16,19,21-23,25,27,29-31H2,1-9H3.

What are the key properties of 17-ethyl-1,14-dihydroxy-12-[1-[4-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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 964.25 g/mol, XLogP of 6.22, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-1,14-dihydroxy-12-[1-[4-[[1-(2-hydroxyethyl)indol-5-yl]methylamino]-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 57216630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).