(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione

C31H36N2O11 — CID 148903338

IUPAC(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES[H]/N=C(\CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2CC[C@H](O[C@@H]4COCCN4)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChIInChI=1S/C31H36N2O11/c1-14-17(43-21-13-41-9-8-33-21)6-7-22(42-14)44-19-11-31(39,20(32)12-34)10-16-24(19)30(38)26-25(28(16)36)27(35)15-4-3-5-18(40-2)23(15)29(26)37/h3-5,14,17,19,21-22,32-34,36,38-39H,6-13H2,1-2H3/b32-20+/t14-,17-,19-,21+,22-,31-/m0/s1
InChIKeyPHFIHQWKRJCRME-UBNQYSKTSA-N
MW612.63 g/mol
LogP1.48
Rot. Bonds7

About (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 148903338) has the molecular formula C31H36N2O11 and a molecular weight of 612.63 g/mol. Its IUPAC name is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID148903338
Molecular FormulaC31H36N2O11
Molecular Weight612.63 g/mol
Exact Mass612.23
IUPAC Name(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES[H]/N=C(\CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2CC[C@H](O[C@@H]4COCCN4)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChIInChI=1S/C31H36N2O11/c1-14-17(43-21-13-41-9-8-33-21)6-7-22(42-14)44-19-11-31(39,20(32)12-34)10-16-24(19)30(38)26-25(28(16)36)27(35)15-4-3-5-18(40-2)23(15)29(26)37/h3-5,14,17,19,21-22,32-34,36,38-39H,6-13H2,1-2H3/b32-20+/t14-,17-,19-,21+,22-,31-/m0/s1
InChIKeyPHFIHQWKRJCRME-UBNQYSKTSA-N
XLogP1.48
TPSA197.09 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid
CID 147211312
(7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 89110742
(7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 137403236
ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170725194
(7S,9S)-7-[(4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 130346505
(7S,9S)-7-[(2S,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13002184
3-[2-[3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanimidoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoic acid
CID 156649198
[(2S,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]azanium chloride
CID 177485849
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3085300
(9S)-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 129010226
(7S,9R)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 92849511
(7S,9S)-7-[(6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 146981399

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 148903338) is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is [H]/N=C(\CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2CC[C@H](O[C@@H]4COCCN4)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O.
What is the InChIKey of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is PHFIHQWKRJCRME-UBNQYSKTSA-N. The full InChI is InChI=1S/C31H36N2O11/c1-14-17(43-21-13-41-9-8-33-21)6-7-22(42-14)44-19-11-31(39,20(32)12-34)10-16-24(19)30(38)26-25(28(16)36)27(35)15-4-3-5-18(40-2)23(15)29(26)37/h3-5,14,17,19,21-22,32-34,36,38-39H,6-13H2,1-2H3/b32-20+/t14-,17-,19-,21+,22-,31-/m0/s1.
What are the key properties of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 612.63 g/mol, XLogP of 1.48, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 148903338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).