(8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

C29H34N2O9 — CID 59835384

About (8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

(8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 59835384) has the molecular formula C29H34N2O9 and a molecular weight of 554.60 g/mol. Its IUPAC name is (8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

• Compound Name: (8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
• PubChem CID: 59835384
• Molecular Formula: C29H34N2O9
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.23
• IUPAC Name: (8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
• SMILES: CCNCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
• InChI: InChI=1S/C29H34N2O9/c1-4-31-11-17(32)13-8-15-22(19(9-13)40-20-10-16(30)25(33)12(2)39-20)29(37)24-23(27(15)35)26(34)14-6-5-7-18(38-3)21(14)28(24)36/h5-7,12-13,16,19-20,25,31,33,35,37H,4,8-11,30H2,1-3H3/t12-,13+,16-,19-,20-,25+/m0/s1
• InChIKey: RGRNAXMRUCSHTR-ATYAXBJXSA-N
• XLogP: 1.50
• TPSA: 177.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	1.50
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 (8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

The IUPAC name of (8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 59835384) is (8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione.

What is the SMILES notation for (8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

The canonical SMILES for (8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione is CCNCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O.

What is the InChIKey of (8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

The InChIKey is RGRNAXMRUCSHTR-ATYAXBJXSA-N. The full InChI is InChI=1S/C29H34N2O9/c1-4-31-11-17(32)13-8-15-22(19(9-13)40-20-10-16(30)25(33)12(2)39-20)29(37)24-23(27(15)35)26(34)14-6-5-7-18(38-3)21(14)28(24)36/h5-7,12-13,16,19-20,25,31,33,35,37H,4,8-11,30H2,1-3H3/t12-,13+,16-,19-,20-,25+/m0/s1.

What are the key properties of (8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

(8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 554.60 g/mol, XLogP of 1.50, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 59835384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).