2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol

C28H40N8O3 — CID 172573913

About 2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol

2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol (PubChem CID 172573913) has the molecular formula C28H40N8O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol.

Molecular Properties

• Compound Name: 2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol
• PubChem CID: 172573913
• Molecular Formula: C28H40N8O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.32
• IUPAC Name: 2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol
• SMILES: CCO/C(N)=C1\C=C/c2[nH]nc3c(C)nc(cc23)-c2c(C)nn(C)c2O[C@@H](C)[C@@H](C)N(C)C\C1=N\C(C)CO
• InChI: InChI=1S/C28H40N8O3/c1-9-38-27(29)20-10-11-22-21-12-23(31-17(4)26(21)33-32-22)25-16(3)34-36(8)28(25)39-19(6)18(5)35(7)13-24(20)30-15(2)14-37/h10-12,15,18-19,37H,9,13-14,29H2,1-8H3,(H,32,33)/b11-10-,27-20+,30-24+/t15?,18-,19+/m1/s1
• InChIKey: KUCXWEQNOKQAID-AUOAVEAHSA-N
• XLogP: 3.12
• TPSA: 139.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol?

The IUPAC name of 2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol (CID 172573913) is 2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol.

What is the SMILES notation for 2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol?

The canonical SMILES for 2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol is CCO/C(N)=C1\C=C/c2[nH]nc3c(C)nc(cc23)-c2c(C)nn(C)c2O[C@@H](C)[C@@H](C)N(C)C\C1=N\C(C)CO.

What is the InChIKey of 2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol?

The InChIKey is KUCXWEQNOKQAID-AUOAVEAHSA-N. The full InChI is InChI=1S/C28H40N8O3/c1-9-38-27(29)20-10-11-22-21-12-23(31-17(4)26(21)33-32-22)25-16(3)34-36(8)28(25)39-19(6)18(5)35(7)13-24(20)30-15(2)14-37/h10-12,15,18-19,37H,9,13-14,29H2,1-8H3,(H,32,33)/b11-10-,27-20+,30-24+/t15?,18-,19+/m1/s1.

What are the key properties of 2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol?

2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol has a molecular weight of 536.68 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8S,9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,10,20-hexamethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-12-ylidene]amino]propan-1-ol is sourced from PubChem (CID 172573913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).