(7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H29NO10 — CID 98077723

About (7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 98077723) has the molecular formula C27H29NO10 and a molecular weight of 527.53 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 98077723
• Molecular Formula: C27H29NO10
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.18
• IUPAC Name: (7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1CO[C@@H](C)[C@H](O)[C@H]1N
• InChI: InChI=1S/C27H29NO10/c1-10-22(30)21(28)16(9-37-10)38-15-8-27(35,11(2)29)7-13-18(15)26(34)20-19(24(13)32)23(31)12-5-4-6-14(36-3)17(12)25(20)33/h4-6,10,15-16,21-22,30,32,34-35H,7-9,28H2,1-3H3/t10-,15-,16-,21-,22-,27-/m0/s1
• InChIKey: UBWNRYMXTKTITN-NGRQLJRHSA-N
• XLogP: 0.68
• TPSA: 185.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	0.68
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)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 98077723) is (7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1CO[C@@H](C)[C@H](O)[C@H]1N.

What is the InChIKey of (7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is UBWNRYMXTKTITN-NGRQLJRHSA-N. The full InChI is InChI=1S/C27H29NO10/c1-10-22(30)21(28)16(9-37-10)38-15-8-27(35,11(2)29)7-13-18(15)26(34)20-19(24(13)32)23(31)12-5-4-6-14(36-3)17(12)25(20)33/h4-6,10,15-16,21-22,30,32,34-35H,7-9,28H2,1-3H3/t10-,15-,16-,21-,22-,27-/m0/s1.

What are the key properties of (7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 527.53 g/mol, XLogP of 0.68, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 98077723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).