(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

C29H33NO10 — CID 90669808

About (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

(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 (PubChem CID 90669808) has the molecular formula C29H33NO10 and a molecular weight of 555.58 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-4-methoxy-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (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
• PubChem CID: 90669808
• Molecular Formula: C29H33NO10
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.21
• IUPAC Name: (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
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C(C)C)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C29H33NO10/c1-11(2)28(36)29(37)9-14-20(17(10-29)40-18-8-15(30)23(31)12(3)39-18)27(35)22-21(25(14)33)24(32)13-6-5-7-16(38-4)19(13)26(22)34/h5-7,11-12,15,17-18,23,31,33,35,37H,8-10,30H2,1-4H3/t12-,15-,17-,18-,23+,29-/m0/s1
• InChIKey: HBXNALGZYJRNPX-ZSUATTPTSA-N
• XLogP: 1.66
• TPSA: 185.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 (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?

The IUPAC name of (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) is (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.

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-4-methoxy-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (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 is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C(C)C)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-4-methoxy-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is HBXNALGZYJRNPX-ZSUATTPTSA-N. The full InChI is InChI=1S/C29H33NO10/c1-11(2)28(36)29(37)9-14-20(17(10-29)40-18-8-15(30)23(31)12(3)39-18)27(35)22-21(25(14)33)24(32)13-6-5-7-16(38-4)19(13)26(22)34/h5-7,11-12,15,17-18,23,31,33,35,37H,8-10,30H2,1-4H3/t12-,15-,17-,18-,23+,29-/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-4-methoxy-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione?

(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 has a molecular weight of 555.58 g/mol, XLogP of 1.66, 5 rotatable bonds, 5 hydrogen bond donors, and 11 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-4-methoxy-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 90669808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).