[(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium

C28H32NO11+ — CID 72715838

IUPAC[(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium
SMILESCC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1
InChIKeyCADJZGPRUYOSGU-QWWLYEKJSA-O
MW558.56 g/mol
LogP0.54
Rot. Bonds4

About [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium

[(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium (PubChem CID 72715838) has the molecular formula C28H32NO11+ and a molecular weight of 558.56 g/mol. Its IUPAC name is [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium.

Molecular Properties

Compound Name[(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium
PubChem CID72715838
Molecular FormulaC28H32NO11+
Molecular Weight558.56 g/mol
Exact Mass558.20
IUPAC Name[(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium
SMILESCC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1
InChIKeyCADJZGPRUYOSGU-QWWLYEKJSA-O
XLogP0.54
TPSA207.69 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 50.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium?
The IUPAC name of [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium (CID 72715838) is [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium.
What is the SMILES notation for [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium?
The canonical SMILES for [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium is CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O.
What is the InChIKey of [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium?
The InChIKey is CADJZGPRUYOSGU-QWWLYEKJSA-O. The full InChI is InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1.
What are the key properties of [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium?
[(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium has a molecular weight of 558.56 g/mol, XLogP of 0.54, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium is sourced from PubChem (CID 72715838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).