(1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione

C22H33NO9 — CID 134714988

IUPAC(1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
SMILESCC(C)[C@]1(O)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](O)(C(C)C)[C@@H](C)OC(=O)[C@H]1O)[C@H]23
InChIInChI=1S/C22H33NO9/c1-11(2)21(28)13(5)31-18(25)17(24)22(29,12(3)4)20(27)32-15-7-9-23-8-6-14(16(15)23)10-30-19(21)26/h6,11-13,15-17,24,28-29H,7-10H2,1-5H3/t13-,15-,16-,17-,21-,22-/m1/s1
InChIKeySHUMEODPCRJUBC-PFZVPNPESA-N
MW455.50 g/mol
LogP-0.46
Rot. Bonds2

About (1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione

(1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione (PubChem CID 134714988) has the molecular formula C22H33NO9 and a molecular weight of 455.50 g/mol. Its IUPAC name is (1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione.

Molecular Properties

Compound Name(1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
PubChem CID134714988
Molecular FormulaC22H33NO9
Molecular Weight455.50 g/mol
Exact Mass455.22
IUPAC Name(1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
SMILESCC(C)[C@]1(O)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](O)(C(C)C)[C@@H](C)OC(=O)[C@H]1O)[C@H]23
InChIInChI=1S/C22H33NO9/c1-11(2)21(28)13(5)31-18(25)17(24)22(29,12(3)4)20(27)32-15-7-9-23-8-6-14(16(15)23)10-30-19(21)26/h6,11-13,15-17,24,28-29H,7-10H2,1-5H3/t13-,15-,16-,17-,21-,22-/m1/s1
InChIKeySHUMEODPCRJUBC-PFZVPNPESA-N
XLogP-0.46
TPSA142.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione?
The IUPAC name of (1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione (CID 134714988) is (1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione.
What is the SMILES notation for (1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione?
The canonical SMILES for (1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione is CC(C)[C@]1(O)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](O)(C(C)C)[C@@H](C)OC(=O)[C@H]1O)[C@H]23.
What is the InChIKey of (1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione?
The InChIKey is SHUMEODPCRJUBC-PFZVPNPESA-N. The full InChI is InChI=1S/C22H33NO9/c1-11(2)21(28)13(5)31-18(25)17(24)22(29,12(3)4)20(27)32-15-7-9-23-8-6-14(16(15)23)10-30-19(21)26/h6,11-13,15-17,24,28-29H,7-10H2,1-5H3/t13-,15-,16-,17-,21-,22-/m1/s1.
What are the key properties of (1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione?
(1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione has a molecular weight of 455.50 g/mol, XLogP of -0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione is sourced from PubChem (CID 134714988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).