7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione

C27H30O12 — CID 21155562

About 7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione

7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 21155562) has the molecular formula C27H30O12 and a molecular weight of 546.53 g/mol. Its IUPAC name is 7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 21155562
• Molecular Formula: C27H30O12
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.17
• IUPAC Name: 7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COC1C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC)c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)CC1(C)O
• InChI: InChI=1S/C27H30O12/c1-9-18(30)22(34)24(36-3)26(38-9)39-23-15-10(8-27(2,35)25(23)37-4)5-12-17(20(15)32)21(33)16-13(19(12)31)6-11(28)7-14(16)29/h5-7,9,18,22-26,28-30,32,34-35H,8H2,1-4H3/t9-,18-,22+,23?,24+,25?,26-,27?/m0/s1
• InChIKey: MGNUINXAJYRUGK-MDEMBRIESA-N
• XLogP: 0.44
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione (CID 21155562) is 7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for 7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione is COC1C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC)c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)CC1(C)O.

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

The InChIKey is MGNUINXAJYRUGK-MDEMBRIESA-N. The full InChI is InChI=1S/C27H30O12/c1-9-18(30)22(34)24(36-3)26(38-9)39-23-15-10(8-27(2,35)25(23)37-4)5-12-17(20(15)32)21(33)16-13(19(12)31)6-11(28)7-14(16)29/h5-7,9,18,22-26,28-30,32,34-35H,8H2,1-4H3/t9-,18-,22+,23?,24+,25?,26-,27?/m0/s1.

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

7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 546.53 g/mol, XLogP of 0.44, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 21155562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).