(1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate

C30H20O8 — CID 139116216

IUPAC(1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate
SMILESO.O=C1C[C@@H]2[C@@H]3C(=O)c4c(O)cccc4[C@]4(C3=O)c3ccc(O)c5c(O)ccc(c35)[C@@]24c2cccc(O)c21
InChIInChI=1S/C30H18O7.H2O/c31-17-5-1-3-12-23(17)21(35)11-16-25-27(36)24-13(4-2-6-18(24)32)30(28(25)37)15-8-10-20(34)26-19(33)9-7-14(22(15)26)29(12,16)30;/h1-10,16,25,31-34H,11H2;1H2/t16-,25-,29+,30-;/m1./s1
InChIKeyHZRUHMLMOJEFTM-BJNLXPQFSA-N
MW508.48 g/mol
LogP3.02
Rot. Bonds

About (1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate

(1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate (PubChem CID 139116216) has the molecular formula C30H20O8 and a molecular weight of 508.48 g/mol. Its IUPAC name is (1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate.

Molecular Properties

Compound Name(1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate
PubChem CID139116216
Molecular FormulaC30H20O8
Molecular Weight508.48 g/mol
Exact Mass508.12
IUPAC Name(1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate
SMILESO.O=C1C[C@@H]2[C@@H]3C(=O)c4c(O)cccc4[C@]4(C3=O)c3ccc(O)c5c(O)ccc(c35)[C@@]24c2cccc(O)c21
InChIInChI=1S/C30H18O7.H2O/c31-17-5-1-3-12-23(17)21(35)11-16-25-27(36)24-13(4-2-6-18(24)32)30(28(25)37)15-8-10-20(34)26-19(33)9-7-14(22(15)26)29(12,16)30;/h1-10,16,25,31-34H,11H2;1H2/t16-,25-,29+,30-;/m1./s1
InChIKeyHZRUHMLMOJEFTM-BJNLXPQFSA-N
XLogP3.02
TPSA163.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate?
The IUPAC name of (1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate (CID 139116216) is (1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate.
What is the SMILES notation for (1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate?
The canonical SMILES for (1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate is O.O=C1C[C@@H]2[C@@H]3C(=O)c4c(O)cccc4[C@]4(C3=O)c3ccc(O)c5c(O)ccc(c35)[C@@]24c2cccc(O)c21.
What is the InChIKey of (1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate?
The InChIKey is HZRUHMLMOJEFTM-BJNLXPQFSA-N. The full InChI is InChI=1S/C30H18O7.H2O/c31-17-5-1-3-12-23(17)21(35)11-16-25-27(36)24-13(4-2-6-18(24)32)30(28(25)37)15-8-10-20(34)26-19(33)9-7-14(22(15)26)29(12,16)30;/h1-10,16,25,31-34H,11H2;1H2/t16-,25-,29+,30-;/m1./s1.
What are the key properties of (1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate?
(1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate has a molecular weight of 508.48 g/mol, XLogP of 3.02, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,20R,21S)-5,7,16,24-tetrahydroxyoctacyclo[19.7.1.12,6.01,11.011,20.012,17.023,28.010,30]triaconta-2,4,6,8,10(30),12(17),13,15,23(28),24,26-undecaene-18,22,29-trione;hydrate is sourced from PubChem (CID 139116216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).