5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol

C106H144O14 — CID 15863637

About 5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol

5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol (PubChem CID 15863637) has the molecular formula C106H144O14 and a molecular weight of 1642.30 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol.

Molecular Properties

• Compound Name: 5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol
• PubChem CID: 15863637
• Molecular Formula: C106H144O14
• Molecular Weight: 1642.30 g/mol
• Exact Mass: 1641.06
• IUPAC Name: 5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol
• SMILES: CCC1(COCCOCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)C3)COCCOCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCOCCOC1)Cc1cc(C(C)(C)C)cc(c1O)C3
• InChI: InChI=1S/C106H144O14/c1-26-106(63-115-30-27-112-33-36-118-95-76-41-70-51-83(99(5,6)7)49-68(91(70)108)39-66-47-82(98(2,3)4)48-67(90(66)107)40-69-50-84(100(8,9)10)52-71(92(69)109)42-77(95)58-87(57-76)103(17,18)19)64-116-31-28-113-34-37-119-96-78-43-72-53-85(101(11,12)13)54-73(93(72)110)44-79-60-89(105(23,24)25)62-81(97(79)120-38-35-114-29-32-117-65-106)46-75-56-86(102(14,15)16)55-74(94(75)111)45-80(96)61-88(59-78)104(20,21)22/h47-62,107-111H,26-46,63-65H2,1-25H3
• InChIKey: XVKJKGIMIPSOKO-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 184.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.30
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol?

The IUPAC name of 5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol (CID 15863637) is 5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol.

What is the SMILES notation for 5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol?

The canonical SMILES for 5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol is CCC1(COCCOCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)C3)COCCOCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCOCCOC1)Cc1cc(C(C)(C)C)cc(c1O)C3.

What is the InChIKey of 5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol?

The InChIKey is XVKJKGIMIPSOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H144O14/c1-26-106(63-115-30-27-112-33-36-118-95-76-41-70-51-83(99(5,6)7)49-68(91(70)108)39-66-47-82(98(2,3)4)48-67(90(66)107)40-69-50-84(100(8,9)10)52-71(92(69)109)42-77(95)58-87(57-76)103(17,18)19)64-116-31-28-113-34-37-119-96-78-43-72-53-85(101(11,12)13)54-73(93(72)110)44-79-60-89(105(23,24)25)62-81(97(79)120-38-35-114-29-32-117-65-106)46-75-56-86(102(14,15)16)55-74(94(75)111)45-80(96)61-88(59-78)104(20,21)22/h47-62,107-111H,26-46,63-65H2,1-25H3.

What are the key properties of 5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol?

5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol has a molecular weight of 1642.30 g/mol, XLogP of 22.29, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17,23-tetratert-butyl-28-[2-[2-[(23,29,35,40-tetratert-butyl-11-ethyl-44,45-dihydroxy-3,6,9,13,16,19-hexaoxahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaen-11-yl)methoxy]ethoxy]ethoxy]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-dodecaene-25,26,27-triol is sourced from PubChem (CID 15863637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).