(7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C26H29NO8 — CID 162973728

IUPAC(7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC[C@]1(O)Cc2cc3c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C26H29NO8/c1-3-26(33)9-12-7-14-21(25(32)20-13(23(14)30)5-4-6-16(20)28)24(31)19(12)17(10-26)35-18-8-15(27)22(29)11(2)34-18/h4-7,11,15,17-18,22,28-29,31,33H,3,8-10,27H2,1-2H3/t11?,15?,17-,18?,22?,26-/m0/s1
InChIKeyZGACHPYXSSJODT-ONWOFOLZSA-N
MW483.52 g/mol
LogP1.84
Rot. Bonds3

About (7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 162973728) has the molecular formula C26H29NO8 and a molecular weight of 483.52 g/mol. Its IUPAC name is (7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID162973728
Molecular FormulaC26H29NO8
Molecular Weight483.52 g/mol
Exact Mass483.19
IUPAC Name(7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC[C@]1(O)Cc2cc3c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C26H29NO8/c1-3-26(33)9-12-7-14-21(25(32)20-13(23(14)30)5-4-6-16(20)28)24(31)19(12)17(10-26)35-18-8-15(27)22(29)11(2)34-18/h4-7,11,15,17-18,22,28-29,31,33H,3,8-10,27H2,1-2H3/t11?,15?,17-,18?,22?,26-/m0/s1
InChIKeyZGACHPYXSSJODT-ONWOFOLZSA-N
XLogP1.84
TPSA159.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 162845469
(7S,9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 5287662
methyl (1R,2R)-4-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 177496457
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 25009242
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 70457790
(7S,9R,10R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 10051657
methyl (1R,2R)-4-[(2R,4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 177413969
(7S,9R,10R)-10-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,7,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 11755675
(9S)-9-acetyl-7-[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 134692768
(7R,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 124870317
7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163114149
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 58129843

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 162973728) is (7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CC[C@]1(O)Cc2cc3c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O.
What is the InChIKey of (7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is ZGACHPYXSSJODT-ONWOFOLZSA-N. The full InChI is InChI=1S/C26H29NO8/c1-3-26(33)9-12-7-14-21(25(32)20-13(23(14)30)5-4-6-16(20)28)24(31)19(12)17(10-26)35-18-8-15(27)22(29)11(2)34-18/h4-7,11,15,17-18,22,28-29,31,33H,3,8-10,27H2,1-2H3/t11?,15?,17-,18?,22?,26-/m0/s1.
What are the key properties of (7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 483.52 g/mol, XLogP of 1.84, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 162973728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).