3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid

C61H106O23 — CID 102001715

IUPAC3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid
SMILESCC1=CCCC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C=CCC(O)C(C)C(CCC(=O)O)OC1=O
InChIInChI=1S/C61H106O23/c1-31-14-10-11-18-46(69)37(7)55(76)32(2)15-12-16-34(4)60(81)82-50(22-23-53(73)74)36(6)45(68)19-13-17-40(63)25-41(64)27-47(70)38(8)56(77)39(9)48(71)28-42(65)26-43(66)29-49(72)51(24-35(5)54(75)33(3)20-21-44(31)67)83-61-59(80)58(79)57(78)52(30-62)84-61/h10,13-14,16-17,20-21,24,31-33,36-52,54-59,61-72,75-80H,11-12,15,18-19,22-23,25-30H2,1-9H3,(H,73,74)/t31?,32?,33?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52-,54?,55?,56?,57-,58+,59+,61+/m1/s1
InChIKeyHBPCMXQLIUMWOY-OHNVWHHGSA-N
MW1207.50 g/mol
LogP0.57
Rot. Bonds6

About 3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid

3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid (PubChem CID 102001715) has the molecular formula C61H106O23 and a molecular weight of 1207.50 g/mol. Its IUPAC name is 3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid
PubChem CID102001715
Molecular FormulaC61H106O23
Molecular Weight1207.50 g/mol
Exact Mass1206.71
IUPAC Name3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid
SMILESCC1=CCCC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C=CCC(O)C(C)C(CCC(=O)O)OC1=O
InChIInChI=1S/C61H106O23/c1-31-14-10-11-18-46(69)37(7)55(76)32(2)15-12-16-34(4)60(81)82-50(22-23-53(73)74)36(6)45(68)19-13-17-40(63)25-41(64)27-47(70)38(8)56(77)39(9)48(71)28-42(65)26-43(66)29-49(72)51(24-35(5)54(75)33(3)20-21-44(31)67)83-61-59(80)58(79)57(78)52(30-62)84-61/h10,13-14,16-17,20-21,24,31-33,36-52,54-59,61-72,75-80H,11-12,15,18-19,22-23,25-30H2,1-9H3,(H,73,74)/t31?,32?,33?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52-,54?,55?,56?,57-,58+,59+,61+/m1/s1
InChIKeyHBPCMXQLIUMWOY-OHNVWHHGSA-N
XLogP0.57
TPSA425.97 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.50
LogP ≤ 50.57
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid?
The IUPAC name of 3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid (CID 102001715) is 3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid.
What is the SMILES notation for 3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid?
The canonical SMILES for 3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid is CC1=CCCC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C=CCC(O)C(C)C(CCC(=O)O)OC1=O.
What is the InChIKey of 3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid?
The InChIKey is HBPCMXQLIUMWOY-OHNVWHHGSA-N. The full InChI is InChI=1S/C61H106O23/c1-31-14-10-11-18-46(69)37(7)55(76)32(2)15-12-16-34(4)60(81)82-50(22-23-53(73)74)36(6)45(68)19-13-17-40(63)25-41(64)27-47(70)38(8)56(77)39(9)48(71)28-42(65)26-43(66)29-49(72)51(24-35(5)54(75)33(3)20-21-44(31)67)83-61-59(80)58(79)57(78)52(30-62)84-61/h10,13-14,16-17,20-21,24,31-33,36-52,54-59,61-72,75-80H,11-12,15,18-19,22-23,25-30H2,1-9H3,(H,73,74)/t31?,32?,33?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52-,54?,55?,56?,57-,58+,59+,61+/m1/s1.
What are the key properties of 3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid?
3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid has a molecular weight of 1207.50 g/mol, XLogP of 0.57, 6 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,8,10,12,14,16,18,20,22,26,30,36,38-tridecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid is sourced from PubChem (CID 102001715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).