(10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione

C29H33NO10 — CID 142942279

About (10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione

(10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 142942279) has the molecular formula C29H33NO10 and a molecular weight of 555.58 g/mol. Its IUPAC name is (10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

• Compound Name: (10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione
• PubChem CID: 142942279
• Molecular Formula: C29H33NO10
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.21
• IUPAC Name: (10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione
• SMILES: CCC1C[C@H](OC2CC(N3CCOCC3)[C@H](O)CO2)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=O
• InChI: InChI=1S/C29H33NO10/c1-2-13-10-18(40-19-11-15(17(32)12-39-19)30-6-8-38-9-7-30)21-22(25(13)33)29(37)23-24(28(21)36)27(35)20-14(26(23)34)4-3-5-16(20)31/h3-5,13,15,17-19,25,31-33,36-37H,2,6-12H2,1H3/t13?,15?,17-,18+,19?,25?/m1/s1
• InChIKey: ROHDYVUSAJYREF-ZHRURZJXSA-N
• XLogP: 1.91
• TPSA: 166.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	1.91
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 (10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

The IUPAC name of (10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 142942279) is (10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione.

What is the SMILES notation for (10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

The canonical SMILES for (10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione is CCC1C[C@H](OC2CC(N3CCOCC3)[C@H](O)CO2)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=O.

What is the InChIKey of (10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

The InChIKey is ROHDYVUSAJYREF-ZHRURZJXSA-N. The full InChI is InChI=1S/C29H33NO10/c1-2-13-10-18(40-19-11-15(17(32)12-39-19)30-6-8-38-9-7-30)21-22(25(13)33)29(37)23-24(28(21)36)27(35)20-14(26(23)34)4-3-5-16(20)31/h3-5,13,15,17-19,25,31-33,36-37H,2,6-12H2,1H3/t13?,15?,17-,18+,19?,25?/m1/s1.

What are the key properties of (10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione?

(10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 555.58 g/mol, XLogP of 1.91, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-8-ethyl-1,6,7,11-tetrahydroxy-10-[(5S)-5-hydroxy-4-morpholin-4-yloxan-2-yl]oxy-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 142942279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).