[11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea

C52H72N8O8 — CID 101248169

About [11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea

[11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea (PubChem CID 101248169) has the molecular formula C52H72N8O8 and a molecular weight of 937.20 g/mol. Its IUPAC name is [11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea.

Molecular Properties

• Compound Name: [11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea
• PubChem CID: 101248169
• Molecular Formula: C52H72N8O8
• Molecular Weight: 937.20 g/mol
• Exact Mass: 936.55
• IUPAC Name: [11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea
• SMILES: CCCCCOc1c2cc(NC(N)=O)cc1Cc1cc(NC(N)=O)cc(c1OCCCCC)Cc1cc(NC(N)=O)cc(c1OCCCCC)Cc1cc(NC(N)=O)cc(c1OCCCCC)C2
• InChI: InChI=1S/C52H72N8O8/c1-5-9-13-17-65-45-33-21-35-27-42(58-50(54)62)29-37(46(35)66-18-14-10-6-2)23-39-31-44(60-52(56)64)32-40(48(39)68-20-16-12-8-4)24-38-30-43(59-51(55)63)28-36(47(38)67-19-15-11-7-3)22-34(45)26-41(25-33)57-49(53)61/h25-32H,5-24H2,1-4H3,(H3,53,57,61)(H3,54,58,62)(H3,55,59,63)(H3,56,60,64)
• InChIKey: FDBOAAGFTYWBLV-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 257.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.20
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea?

The IUPAC name of [11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea (CID 101248169) is [11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea.

What is the SMILES notation for [11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea?

The canonical SMILES for [11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea is CCCCCOc1c2cc(NC(N)=O)cc1Cc1cc(NC(N)=O)cc(c1OCCCCC)Cc1cc(NC(N)=O)cc(c1OCCCCC)Cc1cc(NC(N)=O)cc(c1OCCCCC)C2.

What is the InChIKey of [11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea?

The InChIKey is FDBOAAGFTYWBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N8O8/c1-5-9-13-17-65-45-33-21-35-27-42(58-50(54)62)29-37(46(35)66-18-14-10-6-2)23-39-31-44(60-52(56)64)32-40(48(39)68-20-16-12-8-4)24-38-30-43(59-51(55)63)28-36(47(38)67-19-15-11-7-3)22-34(45)26-41(25-33)57-49(53)61/h25-32H,5-24H2,1-4H3,(H3,53,57,61)(H3,54,58,62)(H3,55,59,63)(H3,56,60,64).

What are the key properties of [11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea?

[11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea has a molecular weight of 937.20 g/mol, XLogP of 10.60, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea is sourced from PubChem (CID 101248169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).