(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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

C45H49NO13 — CID 66593907

About (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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

(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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol (PubChem CID 66593907) has the molecular formula C45H49NO13 and a molecular weight of 811.88 g/mol. Its IUPAC name is (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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol.

Molecular Properties

• Compound Name: (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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
• PubChem CID: 66593907
• Molecular Formula: C45H49NO13
• Molecular Weight: 811.88 g/mol
• Exact Mass: 811.32
• IUPAC Name: (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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
• SMILES: CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C27H29NO11.C18H20O2/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;5-12,19-20H,3-4H2,1-2H3/b;18-17+/t10-,13-,15-,17-,22+,27-;/m0./s1
• InChIKey: HDJQQDYHJIRIRP-WSKRFOMNSA-N
• XLogP: 4.83
• TPSA: 246.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.88
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?

The IUPAC name of (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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol (CID 66593907) is (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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol.

What is the SMILES notation for (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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?

The canonical SMILES for (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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol is CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.

What is the InChIKey of (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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?

The InChIKey is HDJQQDYHJIRIRP-WSKRFOMNSA-N. The full InChI is InChI=1S/C27H29NO11.C18H20O2/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;5-12,19-20H,3-4H2,1-2H3/b;18-17+/t10-,13-,15-,17-,22+,27-;/m0./s1.

What are the key properties of (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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?

(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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol has a molecular weight of 811.88 g/mol, XLogP of 4.83, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol is sourced from PubChem (CID 66593907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).