2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol

C27H35N9O3 — CID 172573736

About 2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol

2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol (PubChem CID 172573736) has the molecular formula C27H35N9O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
• PubChem CID: 172573736
• Molecular Formula: C27H35N9O3
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.29
• IUPAC Name: 2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
• SMILES: C=NCCOc1nn(CCO)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(CC)C2
• InChI: InChI=1S/C27H35N9O3/c1-6-35-15-17(2)39-27-25(18(3)32-34(27)5)22-13-20-21(30-31-23(20)14-29-22)8-7-19-24(16-35)36(10-11-37)33-26(19)38-12-9-28-4/h7-8,13-14,17,37H,4,6,9-12,15-16H2,1-3,5H3,(H,30,31)/b8-7+/t17-/m0/s1
• InChIKey: ASZSEUDJRNXGHL-OZSKJFCKSA-N
• XLogP: 2.71
• TPSA: 131.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?

The IUPAC name of 2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol (CID 172573736) is 2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol.

What is the SMILES notation for 2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?

The canonical SMILES for 2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol is C=NCCOc1nn(CCO)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(CC)C2.

What is the InChIKey of 2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?

The InChIKey is ASZSEUDJRNXGHL-OZSKJFCKSA-N. The full InChI is InChI=1S/C27H35N9O3/c1-6-35-15-17(2)39-27-25(18(3)32-34(27)5)22-13-20-21(30-31-23(20)14-29-22)8-7-19-24(16-35)36(10-11-37)33-26(19)38-12-9-28-4/h7-8,13-14,17,37H,4,6,9-12,15-16H2,1-3,5H3,(H,30,31)/b8-7+/t17-/m0/s1.

What are the key properties of 2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?

2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol has a molecular weight of 533.64 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol is sourced from PubChem (CID 172573736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).