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

C27H32ClNO10 — CID 138678635

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

(9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride (PubChem CID 138678635) has the molecular formula C27H32ClNO10 and a molecular weight of 566.00 g/mol. Its IUPAC name is (9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride.

Molecular Properties

• Compound Name: (9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride
• PubChem CID: 138678635
• Molecular Formula: C27H32ClNO10
• Molecular Weight: 566.00 g/mol
• Exact Mass: 565.17
• IUPAC Name: (9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)CC3[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl.O
• InChI: InChI=1S/C27H29NO9.ClH.H2O/c1-10-22(30)15(28)7-17(37-10)13-8-27(35,11(2)29)9-14-18(13)25(33)21-20(24(14)32)23(31)12-5-4-6-16(36-3)19(12)26(21)34;;/h4-6,10,13,15,17,22,30,32-33,35H,7-9,28H2,1-3H3;1H;1H2/t10-,13?,15-,17-,22+,27-;;/m0../s1
• InChIKey: ONPKAPXJZKTMCN-HAAKRACISA-N
• XLogP: 0.69
• TPSA: 208.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.00
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride?

The IUPAC name of (9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride (CID 138678635) is (9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride.

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

The canonical SMILES for (9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)CC3[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl.O.

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

The InChIKey is ONPKAPXJZKTMCN-HAAKRACISA-N. The full InChI is InChI=1S/C27H29NO9.ClH.H2O/c1-10-22(30)15(28)7-17(37-10)13-8-27(35,11(2)29)9-14-18(13)25(33)21-20(24(14)32)23(31)12-5-4-6-16(36-3)19(12)26(21)34;;/h4-6,10,13,15,17,22,30,32-33,35H,7-9,28H2,1-3H3;1H;1H2/t10-,13?,15-,17-,22+,27-;;/m0../s1.

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

(9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride has a molecular weight of 566.00 g/mol, XLogP of 0.69, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride is sourced from PubChem (CID 138678635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).