(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

C28H33NO9 — CID 70791142

IUPAC(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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)([C@H](C)O)C[C@@H]3CC1CC(N)C(O)C(C)O1
InChIInChI=1S/C28H33NO9/c1-11-23(31)17(29)8-14(38-11)7-13-9-28(36,12(2)30)10-16-19(13)26(34)22-21(25(16)33)24(32)15-5-4-6-18(37-3)20(15)27(22)35/h4-6,11-14,17,23,30-31,33-34,36H,7-10,29H2,1-3H3/t11?,12-,13-,14?,17?,23?,28?/m0/s1
InChIKeyQXMNXDHPLVJJJP-VXGUKEKNSA-N
MW527.57 g/mol
LogP1.28
Rot. Bonds4

About (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

(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 (PubChem CID 70791142) has the molecular formula C28H33NO9 and a molecular weight of 527.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70791142
Molecular FormulaC28H33NO9
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name(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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)([C@H](C)O)C[C@@H]3CC1CC(N)C(O)C(C)O1
InChIInChI=1S/C28H33NO9/c1-11-23(31)17(29)8-14(38-11)7-13-9-28(36,12(2)30)10-16-19(13)26(34)22-21(25(16)33)24(32)15-5-4-6-18(37-3)20(15)27(22)35/h4-6,11-14,17,23,30-31,33-34,36H,7-10,29H2,1-3H3/t11?,12-,13-,14?,17?,23?,28?/m0/s1
InChIKeyQXMNXDHPLVJJJP-VXGUKEKNSA-N
XLogP1.28
TPSA179.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 51.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(1R)-1-hydroxyethyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 94865110
(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(1R)-1-hydroxyethyl]-4-(trideuterio(113C)methoxy)-8,10-dihydro-7H-tetracene-5,12-dione
CID 76973190
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 10256868
(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)-7-[(2R,4S,5S,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 21123242
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 20605149
(7S,9S)-7-[(2R,4S,5S,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride
CID 21123241
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 90669808
(7S,9S)-7-[(2R,4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(1R)-1-hydroxyethyl]-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 70689241
N-[(2R,3R,4R,6S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-[(1R)-1-hydroxyethyl]-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 99944654
7-(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;6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 54241687
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)([C@H](C)O)C[C@@H]3CC1CC(N)C(O)C(C)O1.
What is the InChIKey of (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?
The InChIKey is QXMNXDHPLVJJJP-VXGUKEKNSA-N. The full InChI is InChI=1S/C28H33NO9/c1-11-23(31)17(29)8-14(38-11)7-13-9-28(36,12(2)30)10-16-19(13)26(34)22-21(25(16)33)24(32)15-5-4-6-18(37-3)20(15)27(22)35/h4-6,11-14,17,23,30-31,33-34,36H,7-10,29H2,1-3H3/t11?,12-,13-,14?,17?,23?,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.57 g/mol, XLogP of 1.28, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70791142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).