(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

C27H29NO8 — CID 166688276

IUPAC(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
SMILESCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](C[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C27H29NO8/c1-11-22(30)18(28)8-14(36-11)7-13-9-27(35,12(2)29)10-17-19(13)26(34)21-20(25(17)33)23(31)15-5-3-4-6-16(15)24(21)32/h3-6,11,13-14,18,22,30,33-35H,7-10,28H2,1-2H3/t11-,13-,14-,18-,22+,27+/m0/s1
InChIKeyUCQCAYADFGULRY-JUNQWCPVSA-N
MW495.53 g/mol
LogP1.48
Rot. Bonds3

About (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

(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 (PubChem CID 166688276) has the molecular formula C27H29NO8 and a molecular weight of 495.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166688276
Molecular FormulaC27H29NO8
Molecular Weight495.53 g/mol
Exact Mass495.19
IUPAC Name(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
SMILESCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](C[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C27H29NO8/c1-11-22(30)18(28)8-14(36-11)7-13-9-27(35,12(2)29)10-17-19(13)26(34)21-20(25(17)33)23(31)15-5-3-4-6-16(15)24(21)32/h3-6,11,13-14,18,22,30,33-35H,7-10,28H2,1-2H3/t11-,13-,14-,18-,22+,27+/m0/s1
InChIKeyUCQCAYADFGULRY-JUNQWCPVSA-N
XLogP1.48
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 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
(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
(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)-7-[(4-amino-5-hydroxy-6-methyloxan-2-yl)methyl]-6,9,11-trihydroxy-9-[(1S)-1-hydroxyethyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70791142
(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
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](C[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of (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?
The InChIKey is UCQCAYADFGULRY-JUNQWCPVSA-N. The full InChI is InChI=1S/C27H29NO8/c1-11-22(30)18(28)8-14(36-11)7-13-9-27(35,12(2)29)10-17-19(13)26(34)21-20(25(17)33)23(31)15-5-3-4-6-16(15)24(21)32/h3-6,11,13-14,18,22,30,33-35H,7-10,28H2,1-2H3/t11-,13-,14-,18-,22+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.53 g/mol, XLogP of 1.48, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166688276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).