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

C42H56N2O14 — CID 137389705

IUPACmethyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CCCOc1cc2oc3cc(OCCCC(=O)N[C@@H](C(=O)OC)C(C)O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C(C)O
InChIInChI=1S/C42H56N2O14/c1-22(2)14-16-26-28(56-18-10-12-32(47)43-36(24(5)45)41(51)54-8)20-30-35(38(26)49)39(50)34-27(17-15-23(3)4)40(53-7)31(21-29(34)58-30)57-19-11-13-33(48)44-37(25(6)46)42(52)55-9/h14-15,20-21,24-25,36-37,45-46,49H,10-13,16-19H2,1-9H3,(H,43,47)(H,44,48)/t24?,25?,36-,37+/m1/s1
InChIKeyYRMSLRSYTWYVMD-GFEFOMFOSA-N
MW812.91 g/mol
LogP4.07
Rot. Bonds21

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

methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate (PubChem CID 137389705) has the molecular formula C42H56N2O14 and a molecular weight of 812.91 g/mol. Its IUPAC name is methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate
PubChem CID137389705
Molecular FormulaC42H56N2O14
Molecular Weight812.91 g/mol
Exact Mass812.37
IUPAC Namemethyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CCCOc1cc2oc3cc(OCCCC(=O)N[C@@H](C(=O)OC)C(C)O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C(C)O
InChIInChI=1S/C42H56N2O14/c1-22(2)14-16-26-28(56-18-10-12-32(47)43-36(24(5)45)41(51)54-8)20-30-35(38(26)49)39(50)34-27(17-15-23(3)4)40(53-7)31(21-29(34)58-30)57-19-11-13-33(48)44-37(25(6)46)42(52)55-9/h14-15,20-21,24-25,36-37,45-46,49H,10-13,16-19H2,1-9H3,(H,43,47)(H,44,48)/t24?,25?,36-,37+/m1/s1
InChIKeyYRMSLRSYTWYVMD-GFEFOMFOSA-N
XLogP4.07
TPSA229.39 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.91
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate?
The IUPAC name of methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate (CID 137389705) is methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate.
What is the SMILES notation for methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate?
The canonical SMILES for methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate is COC(=O)[C@@H](NC(=O)CCCOc1cc2oc3cc(OCCCC(=O)N[C@@H](C(=O)OC)C(C)O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C(C)O.
What is the InChIKey of methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate?
The InChIKey is YRMSLRSYTWYVMD-GFEFOMFOSA-N. The full InChI is InChI=1S/C42H56N2O14/c1-22(2)14-16-26-28(56-18-10-12-32(47)43-36(24(5)45)41(51)54-8)20-30-35(38(26)49)39(50)34-27(17-15-23(3)4)40(53-7)31(21-29(34)58-30)57-19-11-13-33(48)44-37(25(6)46)42(52)55-9/h14-15,20-21,24-25,36-37,45-46,49H,10-13,16-19H2,1-9H3,(H,43,47)(H,44,48)/t24?,25?,36-,37+/m1/s1.
What are the key properties of methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate?
methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate has a molecular weight of 812.91 g/mol, XLogP of 4.07, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate is sourced from PubChem (CID 137389705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).