14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone

C74H100N4O12 — CID 136600466

About 14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone

14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone (PubChem CID 136600466) has the molecular formula C74H100N4O12 and a molecular weight of 1237.63 g/mol. Its IUPAC name is 14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone.

Molecular Properties

• Compound Name: 14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone
• PubChem CID: 136600466
• Molecular Formula: C74H100N4O12
• Molecular Weight: 1237.63 g/mol
• Exact Mass: 1236.73
• IUPAC Name: 14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone
• SMILES: CCC(CC)C(C)(C)c1cc2cc(c1O)/C=N\C1CCCCC1/N=C/c1cc(cc(C(C)(C)C)c1O)OC(=O)CCCCCC(=O)Oc1cc(c(O)c(C(C)(C)C)c1)/C=N\C1CCCCC1/N=C\c1cc(cc(C(C)(C)C)c1O)OC(=O)CCCCCC(=O)O2
• InChI: InChI=1S/C74H100N4O12/c1-14-50(15-2)74(12,13)58-41-54-37-49(70(58)86)45-78-62-29-25-24-28-61(62)77-44-48-36-53(40-57(69(48)85)73(9,10)11)88-64(80)31-19-16-18-30-63(79)87-51-34-46(67(83)55(38-51)71(3,4)5)42-75-59-26-22-23-27-60(59)76-43-47-35-52(39-56(68(47)84)72(6,7)8)89-65(81)32-20-17-21-33-66(82)90-54/h34-45,50,59-62,83-86H,14-33H2,1-13H3/b75-42-,76-43-,77-44+,78-45-
• InChIKey: YOTGPYVUWGZWFR-POFALOHCSA-N
• XLogP: 16.05
• TPSA: 235.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.63
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone?

The IUPAC name of 14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone (CID 136600466) is 14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone.

What is the SMILES notation for 14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone?

The canonical SMILES for 14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone is CCC(CC)C(C)(C)c1cc2cc(c1O)/C=N\C1CCCCC1/N=C/c1cc(cc(C(C)(C)C)c1O)OC(=O)CCCCCC(=O)Oc1cc(c(O)c(C(C)(C)C)c1)/C=N\C1CCCCC1/N=C\c1cc(cc(C(C)(C)C)c1O)OC(=O)CCCCCC(=O)O2.

What is the InChIKey of 14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone?

The InChIKey is YOTGPYVUWGZWFR-POFALOHCSA-N. The full InChI is InChI=1S/C74H100N4O12/c1-14-50(15-2)74(12,13)58-41-54-37-49(70(58)86)45-78-62-29-25-24-28-61(62)77-44-48-36-53(40-57(69(48)85)73(9,10)11)88-64(80)31-19-16-18-30-63(79)87-51-34-46(67(83)55(38-51)71(3,4)5)42-75-59-26-22-23-27-60(59)76-43-47-35-52(39-56(68(47)84)72(6,7)8)89-65(81)32-20-17-21-33-66(82)90-54/h34-45,50,59-62,83-86H,14-33H2,1-13H3/b75-42-,76-43-,77-44+,78-45-.

What are the key properties of 14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone?

14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone has a molecular weight of 1237.63 g/mol, XLogP of 16.05, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone is sourced from PubChem (CID 136600466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).