trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate

About trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate

trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate (PubChem CID 24795516) has the molecular formula C25H32N2O9 and a molecular weight of 504.54 g/mol. Its IUPAC name is trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate.

Molecular Properties

Compound Name	trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate
PubChem CID	24795516
Molecular Formula	C25H32N2O9
Molecular Weight	504.54 g/mol
Exact Mass	504.21
IUPAC Name	trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate
SMILES	COC(=O)N1c2c(OC)cccc2[C@@]23CCN4CC[C@H](O)[C@](C(=O)OC)(CC[C@H]2[C@]1(O)C(=O)OC)[C@H]43
InChI	InChI=1S/C25H32N2O9/c1-33-15-7-5-6-14-18(15)27(22(31)36-4)25(32,21(30)35-3)16-8-10-24(20(29)34-2)17(28)9-12-26-13-11-23(14,16)19(24)26/h5-7,16-17,19,28,32H,8-13H2,1-4H3/t16-,17+,19-,23+,24-,25+/m1/s1
InChIKey	QLKIEYHPCSAOJT-XEQMFJGLSA-N
XLogP	0.79
TPSA	135.07 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	3
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate?

The IUPAC name of trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate (CID 24795516) is trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate.

What is the SMILES notation for trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate?

The canonical SMILES for trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate is COC(=O)N1c2c(OC)cccc2[C@@]23CCN4CC[C@H](O)[C@](C(=O)OC)(CC[C@H]2[C@]1(O)C(=O)OC)[C@H]43.

What is the InChIKey of trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate?

The InChIKey is QLKIEYHPCSAOJT-XEQMFJGLSA-N. The full InChI is InChI=1S/C25H32N2O9/c1-33-15-7-5-6-14-18(15)27(22(31)36-4)25(32,21(30)35-3)16-8-10-24(20(29)34-2)17(28)9-12-26-13-11-23(14,16)19(24)26/h5-7,16-17,19,28,32H,8-13H2,1-4H3/t16-,17+,19-,23+,24-,25+/m1/s1.

What are the key properties of trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate?

trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate has a molecular weight of 504.54 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate is sourced from PubChem (CID 24795516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).