33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol

C66H89N3O9 — CID 162913721

About 33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol

33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol (PubChem CID 162913721) has the molecular formula C66H89N3O9 and a molecular weight of 1068.45 g/mol. Its IUPAC name is 33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol.

Molecular Properties

• Compound Name: 33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol
• PubChem CID: 162913721
• Molecular Formula: C66H89N3O9
• Molecular Weight: 1068.45 g/mol
• Exact Mass: 1067.66
• IUPAC Name: 33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol
• SMILES: CCC1CC2C=CC1CC(O)CC1(CCC3C=CC4CCCCC45CC31CCO5)C/N=C(\N)NCCC1C(CO)CCCC1Oc1cc(ccc1O)C1Oc3cc(OC)c4c(c3CC1O)C2Cc1cc(O)c(CC(C)C)cc1-4
• InChI: InChI=1S/C66H89N3O9/c1-5-39-26-41-13-12-40(39)27-48(71)34-64(21-18-46-15-16-47-10-6-7-20-66(47)36-65(46,64)22-24-76-66)37-69-63(67)68-23-19-49-43(35-70)9-8-11-56(49)77-58-31-42(14-17-53(58)72)62-55(74)32-52-57(78-62)33-59(75-4)61-51-29-45(25-38(2)3)54(73)30-44(51)28-50(41)60(52)61/h12-17,29-31,33,38-41,43,46-50,55-56,62,70-74H,5-11,18-28,32,34-37H2,1-4H3,(H3,67,68,69)
• InChIKey: NETKPHOOFVXLAO-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 188.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.45
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol?

The IUPAC name of 33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol (CID 162913721) is 33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol.

What is the SMILES notation for 33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol?

The canonical SMILES for 33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol is CCC1CC2C=CC1CC(O)CC1(CCC3C=CC4CCCCC45CC31CCO5)C/N=C(\N)NCCC1C(CO)CCCC1Oc1cc(ccc1O)C1Oc3cc(OC)c4c(c3CC1O)C2Cc1cc(O)c(CC(C)C)cc1-4.

What is the InChIKey of 33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol?

The InChIKey is NETKPHOOFVXLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H89N3O9/c1-5-39-26-41-13-12-40(39)27-48(71)34-64(21-18-46-15-16-47-10-6-7-20-66(47)36-65(46,64)22-24-76-66)37-69-63(67)68-23-19-49-43(35-70)9-8-11-56(49)77-58-31-42(14-17-53(58)72)62-55(74)32-52-57(78-62)33-59(75-4)61-51-29-45(25-38(2)3)54(73)30-44(51)28-50(41)60(52)61/h12-17,29-31,33,38-41,43,46-50,55-56,62,70-74H,5-11,18-28,32,34-37H2,1-4H3,(H3,67,68,69).

What are the key properties of 33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol?

33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol has a molecular weight of 1068.45 g/mol, XLogP of 11.16, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 33'-amino-44'-ethyl-28'-(hydroxymethyl)-11'-methoxy-7'-(2-methylpropyl)spiro[14-oxatetracyclo[11.3.1.01,5.08,13]heptadec-6-ene-2,36'-23,46-dioxa-32,34-diazaoctacyclo[38.2.2.12,10.113,17.118,22.04,9.024,29.014,47]heptatetraconta-4,6,8,10,12,14(47),18(45),19,21,33,41-undecaene]-6',16',21',38'-tetrol is sourced from PubChem (CID 162913721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).