[1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C52H60N2O12 — CID 170857733

IUPAC[1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOc1c(OC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc2oc3cc(OC(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C52H60N2O12/c1-30(2)22-24-34-38(63-47(57)36(26-32-18-14-12-15-19-32)53-49(59)65-51(5,6)7)28-40-43(44(34)55)45(56)42-35(25-23-31(3)4)46(61-11)41(29-39(42)62-40)64-48(58)37(27-33-20-16-13-17-21-33)54-50(60)66-52(8,9)10/h12-23,28-29,36-37,55H,24-27H2,1-11H3,(H,53,59)(H,54,60)/t36-,37-/m0/s1
InChIKeyYMLRDWPEZZDBDK-BCRBLDSWSA-N
MW905.05 g/mol
LogP9.76
Rot. Bonds15

About [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 170857733) has the molecular formula C52H60N2O12 and a molecular weight of 905.05 g/mol. Its IUPAC name is [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID170857733
Molecular FormulaC52H60N2O12
Molecular Weight905.05 g/mol
Exact Mass904.41
IUPAC Name[1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOc1c(OC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc2oc3cc(OC(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C52H60N2O12/c1-30(2)22-24-34-38(63-47(57)36(26-32-18-14-12-15-19-32)53-49(59)65-51(5,6)7)28-40-43(44(34)55)45(56)42-35(25-23-31(3)4)46(61-11)41(29-39(42)62-40)64-48(58)37(27-33-20-16-13-17-21-33)54-50(60)66-52(8,9)10/h12-23,28-29,36-37,55H,24-27H2,1-11H3,(H,53,59)(H,54,60)/t36-,37-/m0/s1
InChIKeyYMLRDWPEZZDBDK-BCRBLDSWSA-N
XLogP9.76
TPSA188.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.05
LogP ≤ 59.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

[6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate
CID 170857738
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
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
3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515802
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one
CID 71515968
2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
CID 162852099
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
3-dibenzofuran-3-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70243594
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44722127
2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine
CID 71515902
tert-butyl (2S)-2-[[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenoxy]carbonylamino]-3-phenylpropanoate
CID 51350694

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 170857733) is [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is COc1c(OC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc2oc3cc(OC(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.
What is the InChIKey of [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is YMLRDWPEZZDBDK-BCRBLDSWSA-N. The full InChI is InChI=1S/C52H60N2O12/c1-30(2)22-24-34-38(63-47(57)36(26-32-18-14-12-15-19-32)53-49(59)65-51(5,6)7)28-40-43(44(34)55)45(56)42-35(25-23-31(3)4)46(61-11)41(29-39(42)62-40)64-48(58)37(27-33-20-16-13-17-21-33)54-50(60)66-52(8,9)10/h12-23,28-29,36-37,55H,24-27H2,1-11H3,(H,53,59)(H,54,60)/t36-,37-/m0/s1.
What are the key properties of [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 905.05 g/mol, XLogP of 9.76, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-oxoxanthen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 170857733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).