(4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone

C26H28N2O8 — CID 10480947

IUPAC(4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone
SMILESCC(C)=C[C@@H]1NC(=O)OC/C=C/c2cccc(c2)C(=O)O[C@H]2C=CC(=O)N3C[C@H](C[C@H]23)OC(=O)[C@@H]1O
InChIInChI=1S/C26H28N2O8/c1-15(2)11-19-23(30)25(32)35-18-13-20-21(8-9-22(29)28(20)14-18)36-24(31)17-7-3-5-16(12-17)6-4-10-34-26(33)27-19/h3-9,11-12,18-21,23,30H,10,13-14H2,1-2H3,(H,27,33)/b6-4+/t18-,19-,20+,21-,23+/m0/s1
InChIKeyDKLRVWDJSWLJNU-FSRCHALLSA-N
MW496.52 g/mol
LogP1.74
Rot. Bonds1

About (4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone

(4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone (PubChem CID 10480947) has the molecular formula C26H28N2O8 and a molecular weight of 496.52 g/mol. Its IUPAC name is (4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone.

Molecular Properties

Compound Name(4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone
PubChem CID10480947
Molecular FormulaC26H28N2O8
Molecular Weight496.52 g/mol
Exact Mass496.18
IUPAC Name(4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone
SMILESCC(C)=C[C@@H]1NC(=O)OC/C=C/c2cccc(c2)C(=O)O[C@H]2C=CC(=O)N3C[C@H](C[C@H]23)OC(=O)[C@@H]1O
InChIInChI=1S/C26H28N2O8/c1-15(2)11-19-23(30)25(32)35-18-13-20-21(8-9-22(29)28(20)14-18)36-24(31)17-7-3-5-16(12-17)6-4-10-34-26(33)27-19/h3-9,11-12,18-21,23,30H,10,13-14H2,1-2H3,(H,27,33)/b6-4+/t18-,19-,20+,21-,23+/m0/s1
InChIKeyDKLRVWDJSWLJNU-FSRCHALLSA-N
XLogP1.74
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone?
The IUPAC name of (4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone (CID 10480947) is (4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone.
What is the SMILES notation for (4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone?
The canonical SMILES for (4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone is CC(C)=C[C@@H]1NC(=O)OC/C=C/c2cccc(c2)C(=O)O[C@H]2C=CC(=O)N3C[C@H](C[C@H]23)OC(=O)[C@@H]1O.
What is the InChIKey of (4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone?
The InChIKey is DKLRVWDJSWLJNU-FSRCHALLSA-N. The full InChI is InChI=1S/C26H28N2O8/c1-15(2)11-19-23(30)25(32)35-18-13-20-21(8-9-22(29)28(20)14-18)36-24(31)17-7-3-5-16(12-17)6-4-10-34-26(33)27-19/h3-9,11-12,18-21,23,30H,10,13-14H2,1-2H3,(H,27,33)/b6-4+/t18-,19-,20+,21-,23+/m0/s1.
What are the key properties of (4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone?
(4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone has a molecular weight of 496.52 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9R,11S,14R,15S,20E)-14-hydroxy-15-(2-methylprop-1-enyl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.18,11.04,9]heptacosa-1(25),5,20,22(26),23-pentaene-2,7,13,17-tetrone is sourced from PubChem (CID 10480947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).