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

C33H33NO10S — CID 99656263

IUPAC(7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1
InChIInChI=1S/C33H33NO10S/c1-15-28(36)19(34)11-23(43-15)44-21-13-33(41,22(35)14-45-16-7-4-3-5-8-16)12-18-25(21)32(40)27-26(30(18)38)29(37)17-9-6-10-20(42-2)24(17)31(27)39/h3-10,15,19,21,23,28,36,38,40-41H,11-14,34H2,1-2H3/t15-,19+,21+,23-,28-,33-/m0/s1
InChIKeyWXRBTXBZCINPCH-CYROPTILSA-N
MW635.69 g/mol
LogP2.80
Rot. Bonds7

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

(7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 99656263) has the molecular formula C33H33NO10S and a molecular weight of 635.69 g/mol. Its IUPAC name is (7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID99656263
Molecular FormulaC33H33NO10S
Molecular Weight635.69 g/mol
Exact Mass635.18
IUPAC Name(7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1
InChIInChI=1S/C33H33NO10S/c1-15-28(36)19(34)11-23(43-15)44-21-13-33(41,22(35)14-45-16-7-4-3-5-8-16)12-18-25(21)32(40)27-26(30(18)38)29(37)17-9-6-10-20(42-2)24(17)31(27)39/h3-10,15,19,21,23,28,36,38,40-41H,11-14,34H2,1-2H3/t15-,19+,21+,23-,28-,33-/m0/s1
InChIKeyWXRBTXBZCINPCH-CYROPTILSA-N
XLogP2.80
TPSA185.84 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

(7R,9S)-7-[(2R,4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 99656265
(7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 99656264
S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate
CID 99656260
(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,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
(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-[(2S)-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 59360012
(7R,9R)-7-[(4S,5S,6S)-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 121459604
(7S,9S)-7-[(2R,4R,5R)-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;hydrochloride
CID 123134690
(7S,9S)-7-[(2S)-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;methane
CID 158554486
(7S,9S)-7-[(2R,4S,5S,6S)-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;iron(3+)
CID 10257992

Frequently Asked Questions

What is the IUPAC name of (7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione (CID 99656263) is (7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1.
What is the InChIKey of (7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is WXRBTXBZCINPCH-CYROPTILSA-N. The full InChI is InChI=1S/C33H33NO10S/c1-15-28(36)19(34)11-23(43-15)44-21-13-33(41,22(35)14-45-16-7-4-3-5-8-16)12-18-25(21)32(40)27-26(30(18)38)29(37)17-9-6-10-20(42-2)24(17)31(27)39/h3-10,15,19,21,23,28,36,38,40-41H,11-14,34H2,1-2H3/t15-,19+,21+,23-,28-,33-/m0/s1.
What are the key properties of (7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione?
(7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 635.69 g/mol, XLogP of 2.80, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 99656263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).