(2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone

C26H21NO10 — CID 139590076

IUPAC(2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone
SMILESCc1cc2c(c(=O)[nH]1)C(=O)[C@]1(O)c3c(O)c4c(c5c3[C@@H](C[C@@H]1C2=O)OCO5)O[C@@H]1[C@H](O)C=CC[C@H]1C4=O
InChIInChI=1S/C26H21NO10/c1-8-5-10-14(25(33)27-8)24(32)26(34)11(18(10)29)6-13-15-17(26)20(31)16-19(30)9-3-2-4-12(28)21(9)37-23(16)22(15)36-7-35-13/h2,4-5,9,11-13,21,28,31,34H,3,6-7H2,1H3,(H,27,33)/t9-,11+,12+,13+,21-,26+/m0/s1
InChIKeyXCOPBLLEMLOWBG-ZGKYNCGBSA-N
MW507.45 g/mol
LogP0.96
Rot. Bonds

About (2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone

(2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone (PubChem CID 139590076) has the molecular formula C26H21NO10 and a molecular weight of 507.45 g/mol. Its IUPAC name is (2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone.

Molecular Properties

Compound Name(2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone
PubChem CID139590076
Molecular FormulaC26H21NO10
Molecular Weight507.45 g/mol
Exact Mass507.12
IUPAC Name(2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone
SMILESCc1cc2c(c(=O)[nH]1)C(=O)[C@]1(O)c3c(O)c4c(c5c3[C@@H](C[C@@H]1C2=O)OCO5)O[C@@H]1[C@H](O)C=CC[C@H]1C4=O
InChIInChI=1S/C26H21NO10/c1-8-5-10-14(25(33)27-8)24(32)26(34)11(18(10)29)6-13-15-17(26)20(31)16-19(30)9-3-2-4-12(28)21(9)37-23(16)22(15)36-7-35-13/h2,4-5,9,11-13,21,28,31,34H,3,6-7H2,1H3,(H,27,33)/t9-,11+,12+,13+,21-,26+/m0/s1
InChIKeyXCOPBLLEMLOWBG-ZGKYNCGBSA-N
XLogP0.96
TPSA172.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone?
The IUPAC name of (2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone (CID 139590076) is (2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone.
What is the SMILES notation for (2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone?
The canonical SMILES for (2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone is Cc1cc2c(c(=O)[nH]1)C(=O)[C@]1(O)c3c(O)c4c(c5c3[C@@H](C[C@@H]1C2=O)OCO5)O[C@@H]1[C@H](O)C=CC[C@H]1C4=O.
What is the InChIKey of (2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone?
The InChIKey is XCOPBLLEMLOWBG-ZGKYNCGBSA-N. The full InChI is InChI=1S/C26H21NO10/c1-8-5-10-14(25(33)27-8)24(32)26(34)11(18(10)29)6-13-15-17(26)20(31)16-19(30)9-3-2-4-12(28)21(9)37-23(16)22(15)36-7-35-13/h2,4-5,9,11-13,21,28,31,34H,3,6-7H2,1H3,(H,27,33)/t9-,11+,12+,13+,21-,26+/m0/s1.
What are the key properties of (2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone?
(2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone has a molecular weight of 507.45 g/mol, XLogP of 0.96, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),4(9),7,17,22,27-hexaene-3,5,10,26-tetrone is sourced from PubChem (CID 139590076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).