(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

C31H35NO13 — CID 137403236

IUPAC(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
SMILESCO[C@H]1OCCN[C@@H]1O[C@H]1CC[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@H]1C
InChIInChI=1S/C31H35NO13/c1-13-17(45-29-30(41-2)42-9-8-32-29)6-7-20(43-13)44-18-11-31(40,19(35)12-33)10-15-22(18)28(39)24-23(26(15)37)25(36)14-4-3-5-16(34)21(14)27(24)38/h3-5,13,17-18,20,29-30,32-34,37,39-40H,6-12H2,1-2H3/t13-,17-,18-,20-,29+,30-,31-/m0/s1
InChIKeyCETQSVNHJPPXQC-AMTFQRFWSA-N
MW629.62 g/mol
LogP0.70
Rot. Bonds7

About (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

(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 (PubChem CID 137403236) has the molecular formula C31H35NO13 and a molecular weight of 629.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137403236
Molecular FormulaC31H35NO13
Molecular Weight629.62 g/mol
Exact Mass629.21
IUPAC Name(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
SMILESCO[C@H]1OCCN[C@@H]1O[C@H]1CC[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@H]1C
InChIInChI=1S/C31H35NO13/c1-13-17(45-29-30(41-2)42-9-8-32-29)6-7-20(43-13)44-18-11-31(40,19(35)12-33)10-15-22(18)28(39)24-23(26(15)37)25(36)14-4-3-5-16(34)21(14)27(24)38/h3-5,13,17-18,20,29-30,32-34,37,39-40H,6-12H2,1-2H3/t13-,17-,18-,20-,29+,30-,31-/m0/s1
InChIKeyCETQSVNHJPPXQC-AMTFQRFWSA-N
XLogP0.70
TPSA210.54 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.62
LogP ≤ 50.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-amino-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163653886
(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-(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
(7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 140551586
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59835340
(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
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
CID 163254103
(7R,9S)-7-[4-amino-6-methyl-5-(oxan-2-yloxy)oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 90662360
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1OCCN[C@@H]1O[C@H]1CC[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@H]1C.
What is the InChIKey of (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?
The InChIKey is CETQSVNHJPPXQC-AMTFQRFWSA-N. The full InChI is InChI=1S/C31H35NO13/c1-13-17(45-29-30(41-2)42-9-8-32-29)6-7-20(43-13)44-18-11-31(40,19(35)12-33)10-15-22(18)28(39)24-23(26(15)37)25(36)14-4-3-5-16(34)21(14)27(24)38/h3-5,13,17-18,20,29-30,32-34,37,39-40H,6-12H2,1-2H3/t13-,17-,18-,20-,29+,30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 629.62 g/mol, XLogP of 0.70, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137403236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).