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

C29H33NO8 — CID 58756541

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

(8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-1-methoxy-6-methyl-8-propanoyl-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 58756541) has the molecular formula C29H33NO8 and a molecular weight of 523.58 g/mol. Its IUPAC name is (8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-1-methoxy-6-methyl-8-propanoyl-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

• Compound Name: (8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-1-methoxy-6-methyl-8-propanoyl-7,8,9,10-tetrahydrotetracene-5,12-dione
• PubChem CID: 58756541
• Molecular Formula: C29H33NO8
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.22
• IUPAC Name: (8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-1-methoxy-6-methyl-8-propanoyl-7,8,9,10-tetrahydrotetracene-5,12-dione
• SMILES: CCC(=O)[C@@H]1Cc2c(C)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/C29H33NO8/c1-5-18(31)14-9-16-12(2)22-25(28(34)23-15(27(22)33)7-6-8-19(23)36-4)29(35)24(16)20(10-14)38-21-11-17(30)26(32)13(3)37-21/h6-8,13-14,17,20-21,26,32,35H,5,9-11,30H2,1-4H3/t13-,14+,17-,20-,21-,26-/m0/s1
• InChIKey: PHMDTPJGGXFPHU-HIWQKBEPSA-N
• XLogP: 2.91
• TPSA: 145.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-1-methoxy-6-methyl-8-propanoyl-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 58756541) is (8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-1-methoxy-6-methyl-8-propanoyl-7,8,9,10-tetrahydrotetracene-5,12-dione.

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

The canonical SMILES for (8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-1-methoxy-6-methyl-8-propanoyl-7,8,9,10-tetrahydrotetracene-5,12-dione is CCC(=O)[C@@H]1Cc2c(C)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,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-1-methoxy-6-methyl-8-propanoyl-7,8,9,10-tetrahydrotetracene-5,12-dione?

The InChIKey is PHMDTPJGGXFPHU-HIWQKBEPSA-N. The full InChI is InChI=1S/C29H33NO8/c1-5-18(31)14-9-16-12(2)22-25(28(34)23-15(27(22)33)7-6-8-19(23)36-4)29(35)24(16)20(10-14)38-21-11-17(30)26(32)13(3)37-21/h6-8,13-14,17,20-21,26,32,35H,5,9-11,30H2,1-4H3/t13-,14+,17-,20-,21-,26-/m0/s1.

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

(8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-1-methoxy-6-methyl-8-propanoyl-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 523.58 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-1-methoxy-6-methyl-8-propanoyl-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 58756541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).