methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate

C31H35NO12 — CID 155801988

IUPACmethyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate
SMILESCOC(=O)CCN[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C31H35NO12/c1-13-26(35)17(32-9-8-20(34)42-4)10-21(43-13)44-19-12-31(40,14(2)33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-6-5-7-18(41-3)22(15)29(25)38/h5-7,13,17,19,21,26,32,35,37,39-40H,8-12H2,1-4H3/t13-,17-,19-,21-,26+,31-/m0/s1
InChIKeyDJVMZFNIWHLMJN-WFIXBFCKSA-N
MW613.62 g/mol
LogP1.22
Rot. Bonds8

About methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate

methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate (PubChem CID 155801988) has the molecular formula C31H35NO12 and a molecular weight of 613.62 g/mol. Its IUPAC name is methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate
PubChem CID155801988
Molecular FormulaC31H35NO12
Molecular Weight613.62 g/mol
Exact Mass613.22
IUPAC Namemethyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate
SMILESCOC(=O)CCN[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C31H35NO12/c1-13-26(35)17(32-9-8-20(34)42-4)10-21(43-13)44-19-12-31(40,14(2)33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-6-5-7-18(41-3)22(15)29(25)38/h5-7,13,17,19,21,26,32,35,37,39-40H,8-12H2,1-4H3/t13-,17-,19-,21-,26+,31-/m0/s1
InChIKeyDJVMZFNIWHLMJN-WFIXBFCKSA-N
XLogP1.22
TPSA198.15 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate with MolForge

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Related Compounds

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(3-hydroxypropylamino)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70193024
9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 14674830
(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 71405100
N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]formamide
CID 14844814
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,5S,6S)-5-hydroxy-6-methyl-4-(methylsulfanylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 144625709
(7S,9S)-9-acetyl-7-[4-[(4-fluorophenyl)methylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59913102
N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2-oxopropanamide
CID 10984840
N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3,3-diaminopropanamide
CID 56987792
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione
CID 87102090
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 87815462
N-[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 23630405
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 91079688

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate (CID 155801988) is methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate is COC(=O)CCN[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate?
The InChIKey is DJVMZFNIWHLMJN-WFIXBFCKSA-N. The full InChI is InChI=1S/C31H35NO12/c1-13-26(35)17(32-9-8-20(34)42-4)10-21(43-13)44-19-12-31(40,14(2)33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-6-5-7-18(41-3)22(15)29(25)38/h5-7,13,17,19,21,26,32,35,37,39-40H,8-12H2,1-4H3/t13-,17-,19-,21-,26+,31-/m0/s1.
What are the key properties of methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate?
methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate has a molecular weight of 613.62 g/mol, XLogP of 1.22, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate is sourced from PubChem (CID 155801988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).