(7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C26H27IO11 — CID 95709831

About (7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 95709831) has the molecular formula C26H27IO11 and a molecular weight of 642.40 g/mol. Its IUPAC name is (7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 95709831
• Molecular Formula: C26H27IO11
• Molecular Weight: 642.40 g/mol
• Exact Mass: 642.06
• IUPAC Name: (7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@@H](I)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C26H27IO11/c1-9-19(30)24(35)18(27)25(37-9)38-13-7-26(36,14(29)8-28)6-12-15(13)23(34)17-16(22(12)33)20(31)10-4-2-3-5-11(10)21(17)32/h2-5,9,13-14,18-19,24-25,28-30,33-36H,6-8H2,1H3/t9-,13-,14+,18-,19-,24+,25-,26-/m0/s1
• InChIKey: HDWHFQYNYXMYTJ-GDXROGRMSA-N
• XLogP: 0.23
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.40
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 95709831) is (7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@@H](I)[C@@H](O)[C@H]1O.

What is the InChIKey of (7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is HDWHFQYNYXMYTJ-GDXROGRMSA-N. The full InChI is InChI=1S/C26H27IO11/c1-9-19(30)24(35)18(27)25(37-9)38-13-7-26(36,14(29)8-28)6-12-15(13)23(34)17-16(22(12)33)20(31)10-4-2-3-5-11(10)21(17)32/h2-5,9,13-14,18-19,24-25,28-30,33-36H,6-8H2,1H3/t9-,13-,14+,18-,19-,24+,25-,26-/m0/s1.

What are the key properties of (7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 642.40 g/mol, XLogP of 0.23, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-[(1R)-1,2-dihydroxyethyl]-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 95709831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).