methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate

C62H46Cl2O28 — CID 11981299

About methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate

methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate (PubChem CID 11981299) has the molecular formula C62H46Cl2O28 and a molecular weight of 1309.93 g/mol. Its IUPAC name is methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate.

Molecular Properties

• Compound Name: methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate
• PubChem CID: 11981299
• Molecular Formula: C62H46Cl2O28
• Molecular Weight: 1309.93 g/mol
• Exact Mass: 1308.16
• IUPAC Name: methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate
• SMILES: COC(=O)[C@]12Oc3c(Cl)c4c(c(O)c3C(O)=C1C(=O)CC[C@H]2O)C1C(=O)C2=C(O)c3c(O)ccc(O)c3C(=O)C2(C4)C2OC12CO.COC(=O)[C@]12Oc3c(Cl)c4c(c(O)c3C(O)=C1C(=O)CC[C@H]2O)C1C(=O)C2=C(O)c3c(O)ccc(O)c3C(=O)C2(C4)C2OC12CO
• InChI: InChI=1S/2C31H23ClO14/c2*1-44-28(43)31-12(37)5-4-11(36)17(31)23(40)16-21(38)13-8(20(32)25(16)45-31)6-29-19(24(41)18(13)30(7-33)27(29)46-30)22(39)14-9(34)2-3-10(35)15(14)26(29)42/h2*2-3,12,18,27,33-35,37-40H,4-7H2,1H3/t2*12-,18?,27?,29?,30?,31-/m11/s1
• InChIKey: FFCRPWVZYIKEOL-XPCNHFKWSA-N
• XLogP: 2.52
• TPSA: 481.76 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 4
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.93
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate?

The IUPAC name of methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate (CID 11981299) is methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate.

What is the SMILES notation for methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate?

The canonical SMILES for methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate is COC(=O)[C@]12Oc3c(Cl)c4c(c(O)c3C(O)=C1C(=O)CC[C@H]2O)C1C(=O)C2=C(O)c3c(O)ccc(O)c3C(=O)C2(C4)C2OC12CO.COC(=O)[C@]12Oc3c(Cl)c4c(c(O)c3C(O)=C1C(=O)CC[C@H]2O)C1C(=O)C2=C(O)c3c(O)ccc(O)c3C(=O)C2(C4)C2OC12CO.

What is the InChIKey of methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate?

The InChIKey is FFCRPWVZYIKEOL-XPCNHFKWSA-N. The full InChI is InChI=1S/2C31H23ClO14/c2*1-44-28(43)31-12(37)5-4-11(36)17(31)23(40)16-21(38)13-8(20(32)25(16)45-31)6-29-19(24(41)18(13)30(7-33)27(29)46-30)22(39)14-9(34)2-3-10(35)15(14)26(29)42/h2*2-3,12,18,27,33-35,37-40H,4-7H2,1H3/t2*12-,18?,27?,29?,30?,31-/m11/s1.

What are the key properties of methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate?

methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate has a molecular weight of 1309.93 g/mol, XLogP of 2.52, 4 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate is sourced from PubChem (CID 11981299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).