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

C32H37NO11 — CID 100965983

IUPAC(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H]([C@H]2C[C@H](O)[C@@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C32H37NO11/c1-12-26(36)19(33)8-22(43-12)44-31-13(2)42-21(9-20(31)35)17-10-32(41,14(3)34)11-18-23(17)30(40)25-24(29(18)39)27(37)15-6-4-5-7-16(15)28(25)38/h4-7,12-13,17,19-22,26,31,35-36,39-41H,8-11,33H2,1-3H3/t12-,13-,17+,19-,20-,21+,22-,26+,31-,32-/m0/s1
InChIKeySFJBRGSHGAMMEH-OKJCDLRASA-N
MW611.64 g/mol
LogP0.97
Rot. Bonds4

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

(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 100965983) has the molecular formula C32H37NO11 and a molecular weight of 611.64 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID100965983
Molecular FormulaC32H37NO11
Molecular Weight611.64 g/mol
Exact Mass611.24
IUPAC Name(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H]([C@H]2C[C@H](O)[C@@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C32H37NO11/c1-12-26(36)19(33)8-22(43-12)44-31-13(2)42-21(9-20(31)35)17-10-32(41,14(3)34)11-18-23(17)30(40)25-24(29(18)39)27(37)15-6-4-5-7-16(15)28(25)38/h4-7,12-13,17,19-22,26,31,35-36,39-41H,8-11,33H2,1-3H3/t12-,13-,17+,19-,20-,21+,22-,26+,31-,32-/m0/s1
InChIKeySFJBRGSHGAMMEH-OKJCDLRASA-N
XLogP0.97
TPSA206.07 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 50.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;dihydrochloride
CID 23621257
bis((7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione);hydrochloride
CID 87815174
(9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride
CID 138678635
(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
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 14032076
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 12851228
(7S,9R)-9-acetyl-7-[[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 166688276
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 100965983) is (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H]([C@H]2C[C@H](O)[C@@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is SFJBRGSHGAMMEH-OKJCDLRASA-N. The full InChI is InChI=1S/C32H37NO11/c1-12-26(36)19(33)8-22(43-12)44-31-13(2)42-21(9-20(31)35)17-10-32(41,14(3)34)11-18-23(17)30(40)25-24(29(18)39)27(37)15-6-4-5-7-16(15)28(25)38/h4-7,12-13,17,19-22,26,31,35-36,39-41H,8-11,33H2,1-3H3/t12-,13-,17+,19-,20-,21+,22-,26+,31-,32-/m0/s1.
What are the key properties of (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 611.64 g/mol, XLogP of 0.97, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 100965983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).