(7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione

C27H31NO10 — CID 11756746

IUPAC(7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESC[C@@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(O)c4c(c(O)c2C3=O)C[C@](C)(O)C[C@@H]4O)[C@@H](O)[C@H](N(C)C)[C@@H]1O
InChIInChI=1S/C27H31NO10/c1-10-20(30)19(28(3)4)25(35)26(37-10)38-14-7-5-6-11-16(14)24(34)18-17(21(11)31)22(32)12-8-27(2,36)9-13(29)15(12)23(18)33/h5-7,10,13,19-20,25-26,29-30,32-33,35-36H,8-9H2,1-4H3/t10-,13-,19+,20+,25-,26-,27-/m0/s1
InChIKeyQHKOGJYMAOSTLN-UEAQBVAUSA-N
MW529.54 g/mol
LogP0.38
Rot. Bonds3

About (7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 11756746) has the molecular formula C27H31NO10 and a molecular weight of 529.54 g/mol. Its IUPAC name is (7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID11756746
Molecular FormulaC27H31NO10
Molecular Weight529.54 g/mol
Exact Mass529.19
IUPAC Name(7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESC[C@@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(O)c4c(c(O)c2C3=O)C[C@](C)(O)C[C@@H]4O)[C@@H](O)[C@H](N(C)C)[C@@H]1O
InChIInChI=1S/C27H31NO10/c1-10-20(30)19(28(3)4)25(35)26(37-10)38-14-7-5-6-11-16(14)24(34)18-17(21(11)31)22(32)12-8-27(2,36)9-13(29)15(12)23(18)33/h5-7,10,13,19-20,25-26,29-30,32-33,35-36H,8-9H2,1-4H3/t10-,13-,19+,20+,25-,26-,27-/m0/s1
InChIKeyQHKOGJYMAOSTLN-UEAQBVAUSA-N
XLogP0.38
TPSA177.22 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 50.38
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 (7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione (CID 11756746) is (7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione is C[C@@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(O)c4c(c(O)c2C3=O)C[C@](C)(O)C[C@@H]4O)[C@@H](O)[C@H](N(C)C)[C@@H]1O.
What is the InChIKey of (7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is QHKOGJYMAOSTLN-UEAQBVAUSA-N. The full InChI is InChI=1S/C27H31NO10/c1-10-20(30)19(28(3)4)25(35)26(37-10)38-14-7-5-6-11-16(14)24(34)18-17(21(11)31)22(32)12-8-27(2,36)9-13(29)15(12)23(18)33/h5-7,10,13,19-20,25-26,29-30,32-33,35-36H,8-9H2,1-4H3/t10-,13-,19+,20+,25-,26-,27-/m0/s1.
What are the key properties of (7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 529.54 g/mol, XLogP of 0.38, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-4-[(2S,3S,4R,5S,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,7,9,11-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 11756746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).