methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate

C39H53N3O10 — CID 89435641

IUPACmethyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate
SMILESCOC(=O)C[C@@H](CCCN)NC(=O)CCCOc1cc2oc3cc(OCCCC(N)=O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C39H53N3O10/c1-23(2)13-15-26-28(50-19-9-12-33(44)42-25(10-7-17-40)20-34(45)48-5)21-30-36(37(26)46)38(47)35-27(16-14-24(3)4)39(49-6)31(22-29(35)52-30)51-18-8-11-32(41)43/h13-14,21-22,25,46H,7-12,15-20,40H2,1-6H3,(H2,41,43)(H,42,44)/t25-/m1/s1
InChIKeyYRXOIUZDKRYCKJ-RUZDIDTESA-N
MW723.86 g/mol
LogP5.27
Rot. Bonds21

About methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate

methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate (PubChem CID 89435641) has the molecular formula C39H53N3O10 and a molecular weight of 723.86 g/mol. Its IUPAC name is methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate
PubChem CID89435641
Molecular FormulaC39H53N3O10
Molecular Weight723.86 g/mol
Exact Mass723.37
IUPAC Namemethyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate
SMILESCOC(=O)C[C@@H](CCCN)NC(=O)CCCOc1cc2oc3cc(OCCCC(N)=O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C39H53N3O10/c1-23(2)13-15-26-28(50-19-9-12-33(44)42-25(10-7-17-40)20-34(45)48-5)21-30-36(37(26)46)38(47)35-27(16-14-24(3)4)39(49-6)31(22-29(35)52-30)51-18-8-11-32(41)43/h13-14,21-22,25,46H,7-12,15-20,40H2,1-6H3,(H2,41,43)(H,42,44)/t25-/m1/s1
InChIKeyYRXOIUZDKRYCKJ-RUZDIDTESA-N
XLogP5.27
TPSA202.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.86
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate?
The IUPAC name of methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate (CID 89435641) is methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate.
What is the SMILES notation for methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate?
The canonical SMILES for methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate is COC(=O)C[C@@H](CCCN)NC(=O)CCCOc1cc2oc3cc(OCCCC(N)=O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.
What is the InChIKey of methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate?
The InChIKey is YRXOIUZDKRYCKJ-RUZDIDTESA-N. The full InChI is InChI=1S/C39H53N3O10/c1-23(2)13-15-26-28(50-19-9-12-33(44)42-25(10-7-17-40)20-34(45)48-5)21-30-36(37(26)46)38(47)35-27(16-14-24(3)4)39(49-6)31(22-29(35)52-30)51-18-8-11-32(41)43/h13-14,21-22,25,46H,7-12,15-20,40H2,1-6H3,(H2,41,43)(H,42,44)/t25-/m1/s1.
What are the key properties of methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate?
methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate has a molecular weight of 723.86 g/mol, XLogP of 5.27, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-6-amino-3-[4-[6-(4-amino-4-oxobutoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]hexanoate is sourced from PubChem (CID 89435641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).