(7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione

C28H30O7 — CID 130253694

IUPAC(7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@@H]3C[C@H]1CCCCO1
InChIInChI=1S/C28H30O7/c1-14(29)28(2)12-15(11-16-7-4-5-10-35-16)20-18(13-28)25(31)22-23(26(20)32)27(33)21-17(24(22)30)8-6-9-19(21)34-3/h6,8-9,15-16,31-32H,4-5,7,10-13H2,1-3H3/t15-,16+,28-/m0/s1
InChIKeyNVDARBFEGIXHRC-JMLKKNOCSA-N
MW478.54 g/mol
LogP4.47
Rot. Bonds4

About (7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione

(7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 130253694) has the molecular formula C28H30O7 and a molecular weight of 478.54 g/mol. Its IUPAC name is (7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID130253694
Molecular FormulaC28H30O7
Molecular Weight478.54 g/mol
Exact Mass478.20
IUPAC Name(7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@@H]3C[C@H]1CCCCO1
InChIInChI=1S/C28H30O7/c1-14(29)28(2)12-15(11-16-7-4-5-10-35-16)20-18(13-28)25(31)22-23(26(20)32)27(33)21-17(24(22)30)8-6-9-19(21)34-3/h6,8-9,15-16,31-32H,4-5,7,10-13H2,1-3H3/t15-,16+,28-/m0/s1
InChIKeyNVDARBFEGIXHRC-JMLKKNOCSA-N
XLogP4.47
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 147260872
(9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 118584244
9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;molecular iodine
CID 157425518
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
(9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione;(9R)-6,9,11-trihydroxy-4-methoxy-7,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 160980319
(2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 143928085
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[(5-morpholin-3-yloxyoxan-2-yl)methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 90738601
(7S,9S)-7-[(2S,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13002184
dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate
CID 70637043
(7R,9S)-7-[4-amino-6-methyl-5-(oxan-2-yloxy)oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 90662360
(7R,9R)-7-cyclohexyloxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 90464112
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 13002173

Frequently Asked Questions

What is the IUPAC name of (7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione (CID 130253694) is (7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@@H]3C[C@H]1CCCCO1.
What is the InChIKey of (7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is NVDARBFEGIXHRC-JMLKKNOCSA-N. The full InChI is InChI=1S/C28H30O7/c1-14(29)28(2)12-15(11-16-7-4-5-10-35-16)20-18(13-28)25(31)22-23(26(20)32)27(33)21-17(24(22)30)8-6-9-19(21)34-3/h6,8-9,15-16,31-32H,4-5,7,10-13H2,1-3H3/t15-,16+,28-/m0/s1.
What are the key properties of (7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione?
(7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 478.54 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 130253694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).