(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C34H41NO13 — CID 11319864

IUPAC(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](C)O1
InChIInChI=1S/C34H41NO13/c1-13-28(37)20(44-5)10-23(45-13)48-33-14(2)46-22(9-18(33)35)47-21-12-34(42,15(3)36)11-17-25(21)32(41)27-26(30(17)39)29(38)16-7-6-8-19(43-4)24(16)31(27)40/h6-8,13-14,18,20-23,28,33,37,39,41-42H,9-12,35H2,1-5H3/t13-,14-,18-,20-,21-,22-,23-,28-,33+,34-/m0/s1
InChIKeyMLKIMMICAKHVAF-MLVKRAHWSA-N
MW671.70 g/mol
LogP1.56
Rot. Bonds7

About (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 11319864) has the molecular formula C34H41NO13 and a molecular weight of 671.70 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID11319864
Molecular FormulaC34H41NO13
Molecular Weight671.70 g/mol
Exact Mass671.26
IUPAC Name(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](C)O1
InChIInChI=1S/C34H41NO13/c1-13-28(37)20(44-5)10-23(45-13)48-33-14(2)46-22(9-18(33)35)47-21-12-34(42,15(3)36)11-17-25(21)32(41)27-26(30(17)39)29(38)16-7-6-8-19(43-4)24(16)31(27)40/h6-8,13-14,18,20-23,28,33,37,39,41-42H,9-12,35H2,1-5H3/t13-,14-,18-,20-,21-,22-,23-,28-,33+,34-/m0/s1
InChIKeyMLKIMMICAKHVAF-MLVKRAHWSA-N
XLogP1.56
TPSA213.53 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.70
LogP ≤ 51.56
H-Bond Donors ≤ 55
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)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

9-acetyl-7-[4-amino-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 4013
(9S)-9-acetyl-7-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 6712214
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 87815462
bis((7S,9S)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione);dihydrochloride
CID 174921893
(9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 176525761
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydron
CID 67939052
(7S,9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 57339154
(7R,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134733719
(7S,9S)-9-acetyl-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134694623
(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59835410
(2S,3S,4S,5R,6S)-6-[(2S,3R,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-amino-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169437103
(2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid
CID 46781108

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 11319864) is (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](C)O1.
What is the InChIKey of (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is MLKIMMICAKHVAF-MLVKRAHWSA-N. The full InChI is InChI=1S/C34H41NO13/c1-13-28(37)20(44-5)10-23(45-13)48-33-14(2)46-22(9-18(33)35)47-21-12-34(42,15(3)36)11-17-25(21)32(41)27-26(30(17)39)29(38)16-7-6-8-19(43-4)24(16)31(27)40/h6-8,13-14,18,20-23,28,33,37,39,41-42H,9-12,35H2,1-5H3/t13-,14-,18-,20-,21-,22-,23-,28-,33+,34-/m0/s1.
What are the key properties of (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 671.70 g/mol, XLogP of 1.56, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 11319864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).