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

C81H89N3O29 — CID 159722393

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

(9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 159722393) has the molecular formula C81H89N3O29 and a molecular weight of 1568.59 g/mol. Its IUPAC name is (9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 159722393
• Molecular Formula: C81H89N3O29
• Molecular Weight: 1568.59 g/mol
• Exact Mass: 1567.56
• IUPAC Name: (9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2C(O[C@H]2C[C@@H](N)[C@H](O)C(C)O2)C1)C(=O)c1c(CO)cccc1C3=O.CC(C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](N)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C27H29NO11.C27H29NO10.C27H31NO8/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;1-10-22(31)15(28)6-17(37-10)38-16-8-27(36,11(2)30)7-14-19(16)26(35)21-20(24(14)33)23(32)13-5-3-4-12(9-29)18(13)25(21)34;1-11(2)27(34)9-15-19(17(10-27)36-18-8-16(28)22(29)12(3)35-18)26(33)21-20(25(15)32)23(30)13-6-4-5-7-14(13)24(21)31/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;3-5,10,15-17,22,29,31,33,35-36H,6-9,28H2,1-2H3;4-7,11-12,16-18,22,29,32-34H,8-10,28H2,1-3H3/t10-,13-,15-,17?,22+,27-;10?,15-,16?,17+,22-,27+;12-,16-,17-,18?,22+,27-/m010/s1
• InChIKey: NAEXYCJNPIZUQC-AGUIOSSQSA-N
• XLogP: 2.60
• TPSA: 562.45 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.59
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione (CID 159722393) is (9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione is CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2C(O[C@H]2C[C@@H](N)[C@H](O)C(C)O2)C1)C(=O)c1c(CO)cccc1C3=O.CC(C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](N)[C@H](O)[C@H](C)O1.

What is the InChIKey of (9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is NAEXYCJNPIZUQC-AGUIOSSQSA-N. The full InChI is InChI=1S/C27H29NO11.C27H29NO10.C27H31NO8/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;1-10-22(31)15(28)6-17(37-10)38-16-8-27(36,11(2)30)7-14-19(16)26(35)21-20(24(14)33)23(32)13-5-3-4-12(9-29)18(13)25(21)34;1-11(2)27(34)9-15-19(17(10-27)36-18-8-16(28)22(29)12(3)35-18)26(33)21-20(25(15)32)23(30)13-6-4-5-7-14(13)24(21)31/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;3-5,10,15-17,22,29,31,33,35-36H,6-9,28H2,1-2H3;4-7,11-12,16-18,22,29,32-34H,8-10,28H2,1-3H3/t10-,13-,15-,17?,22+,27-;10?,15-,16?,17+,22-,27+;12-,16-,17-,18?,22+,27-/m010/s1.

What are the key properties of (9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione?

(9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 1568.59 g/mol, XLogP of 2.60, 12 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-acetyl-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(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;(7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-propan-2-yl-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 159722393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).