(2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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

C27H38N8O3 — CID 172574014

About (2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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

(2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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 172574014) has the molecular formula C27H38N8O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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: (2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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: 172574014
• Molecular Formula: C27H38N8O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.31
• IUPAC Name: (2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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)c2OC(C)[C@@H](C)NC\C1=N\[C@@H](C)CO
• InChI: InChI=1S/C27H38N8O3/c1-8-37-26(28)19-9-10-21-20-11-22(31-17(5)25(20)33-32-21)24-16(4)34-35(7)27(24)38-18(6)15(3)29-12-23(19)30-14(2)13-36/h9-11,14-15,18,29,36H,8,12-13,28H2,1-7H3,(H,32,33)/b10-9-,26-19+,30-23+/t14-,15+,18?/m0/s1
• InChIKey: WEWFZGWESRQTEM-ODZFXJQNSA-N
• XLogP: 2.78
• TPSA: 148.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
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 (2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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 (2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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 172574014) is (2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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 (2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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 (2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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)c2OC(C)[C@@H](C)NC\C1=N\[C@@H](C)CO.

What is the InChIKey of (2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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 WEWFZGWESRQTEM-ODZFXJQNSA-N. The full InChI is InChI=1S/C27H38N8O3/c1-8-37-26(28)19-9-10-21-20-11-22(31-17(5)25(20)33-32-21)24-16(4)34-35(7)27(24)38-18(6)15(3)29-12-23(19)30-14(2)13-36/h9-11,14-15,18,29,36H,8,12-13,28H2,1-7H3,(H,32,33)/b10-9-,26-19+,30-23+/t14-,15+,18?/m0/s1.

What are the key properties of (2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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?

(2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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 522.65 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(9R,13E,14E)-13-[amino(ethoxy)methylidene]-3,5,8,9,20-pentamethyl-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 172574014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).