ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate

C29H24O19 — CID 102390019

IUPACethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate
SMILESCCOC(=O)[C@]1(O)C(=O)C2=C3C(=O)O[C@H]([C@H]4OC(=O)c5c(c(O)c(O)c(O)c5[C@H]31)-c1c(cc(O)c(O)c1O)C(=O)O[C@H](CO)[C@H]4O)[C@@H]2O
InChIInChI=1S/C29H24O19/c1-2-45-28(43)29(44)14-11-10-9(18(35)21(38)19(11)36)8-5(3-6(31)15(32)17(8)34)25(40)46-7(4-30)16(33)22(47-26(10)41)23-20(37)13(24(29)39)12(14)27(42)48-23/h3,7,14,16,20,22-23,30-38,44H,2,4H2,1H3/t7-,14-,16-,20-,22+,23+,29-/m1/s1
InChIKeyZSJCDGARBNYDMF-PTOWXYSDSA-N
MW676.49 g/mol
LogP-2.44
Rot. Bonds3

About ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate

ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate (PubChem CID 102390019) has the molecular formula C29H24O19 and a molecular weight of 676.49 g/mol. Its IUPAC name is ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate
PubChem CID102390019
Molecular FormulaC29H24O19
Molecular Weight676.49 g/mol
Exact Mass676.09
IUPAC Nameethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate
SMILESCCOC(=O)[C@]1(O)C(=O)C2=C3C(=O)O[C@H]([C@H]4OC(=O)c5c(c(O)c(O)c(O)c5[C@H]31)-c1c(cc(O)c(O)c1O)C(=O)O[C@H](CO)[C@H]4O)[C@@H]2O
InChIInChI=1S/C29H24O19/c1-2-45-28(43)29(44)14-11-10-9(18(35)21(38)19(11)36)8-5(3-6(31)15(32)17(8)34)25(40)46-7(4-30)16(33)22(47-26(10)41)23-20(37)13(24(29)39)12(14)27(42)48-23/h3,7,14,16,20,22-23,30-38,44H,2,4H2,1H3/t7-,14-,16-,20-,22+,23+,29-/m1/s1
InChIKeyZSJCDGARBNYDMF-PTOWXYSDSA-N
XLogP-2.44
TPSA324.57 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.49
LogP ≤ 5-2.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate?
The IUPAC name of ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate (CID 102390019) is ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate.
What is the SMILES notation for ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate?
The canonical SMILES for ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate is CCOC(=O)[C@]1(O)C(=O)C2=C3C(=O)O[C@H]([C@H]4OC(=O)c5c(c(O)c(O)c(O)c5[C@H]31)-c1c(cc(O)c(O)c1O)C(=O)O[C@H](CO)[C@H]4O)[C@@H]2O.
What is the InChIKey of ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate?
The InChIKey is ZSJCDGARBNYDMF-PTOWXYSDSA-N. The full InChI is InChI=1S/C29H24O19/c1-2-45-28(43)29(44)14-11-10-9(18(35)21(38)19(11)36)8-5(3-6(31)15(32)17(8)34)25(40)46-7(4-30)16(33)22(47-26(10)41)23-20(37)13(24(29)39)12(14)27(42)48-23/h3,7,14,16,20,22-23,30-38,44H,2,4H2,1H3/t7-,14-,16-,20-,22+,23+,29-/m1/s1.
What are the key properties of ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate?
ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate has a molecular weight of 676.49 g/mol, XLogP of -2.44, 3 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,8R,9R,23R,24R,28R)-8,11,12,13,16,17,18,24,28-nonahydroxy-23-(hydroxymethyl)-4,7,21,26-tetraoxo-3,22,25-trioxahexacyclo[12.10.3.12,6.05,9.010,27.015,20]octacosa-5,10,12,14(27),15,17,19-heptaene-8-carboxylate is sourced from PubChem (CID 102390019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).