(1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione

C48H64O21 — CID 153274305

About (1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione

(1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione (PubChem CID 153274305) has the molecular formula C48H64O21 and a molecular weight of 977.02 g/mol. Its IUPAC name is (1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione.

Molecular Properties

• Compound Name: (1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione
• PubChem CID: 153274305
• Molecular Formula: C48H64O21
• Molecular Weight: 977.02 g/mol
• Exact Mass: 976.39
• IUPAC Name: (1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione
• SMILES: CO[C@H]1C(=O)C(C(C)=O)=C(O)[C@@]2(O[C@H]3C[C@@H](OC4C[C@@H](OC5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O[C@@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c3O)C[C@@H]12
• InChI: InChI=1S/C48H64O21/c1-17-26(66-31-15-46(7,59)42(55)21(5)64-31)12-24-10-23-11-25-41(61-9)40(54)33(18(2)49)44(57)48(25,45(58)35(23)39(53)34(24)36(17)50)69-30-14-28(38(52)20(4)63-30)67-29-13-27(37(51)19(3)62-29)68-32-16-47(8,60)43(56)22(6)65-32/h10,12,19-22,25,27-32,37-38,41-43,50-53,55-57,59-60H,11,13-16H2,1-9H3/t19-,20-,21-,22-,25+,27-,28-,29?,30+,31-,32?,37+,38-,41-,42-,43-,46+,47+,48-/m1/s1
• InChIKey: GHIYXVPLQFUOCR-HWAFPZJMSA-N
• XLogP: 1.30
• TPSA: 316.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.02
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione?

The IUPAC name of (1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione (CID 153274305) is (1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione.

What is the SMILES notation for (1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione?

The canonical SMILES for (1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione is CO[C@H]1C(=O)C(C(C)=O)=C(O)[C@@]2(O[C@H]3C[C@@H](OC4C[C@@H](OC5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O[C@@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c3O)C[C@@H]12.

What is the InChIKey of (1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione?

The InChIKey is GHIYXVPLQFUOCR-HWAFPZJMSA-N. The full InChI is InChI=1S/C48H64O21/c1-17-26(66-31-15-46(7,59)42(55)21(5)64-31)12-24-10-23-11-25-41(61-9)40(54)33(18(2)49)44(57)48(25,45(58)35(23)39(53)34(24)36(17)50)69-30-14-28(38(52)20(4)63-30)67-29-13-27(37(51)19(3)62-29)68-32-16-47(8,60)43(56)22(6)65-32/h10,12,19-22,25,27-32,37-38,41-43,50-53,55-57,59-60H,11,13-16H2,1-9H3/t19-,20-,21-,22-,25+,27-,28-,29?,30+,31-,32?,37+,38-,41-,42-,43-,46+,47+,48-/m1/s1.

What are the key properties of (1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione?

(1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione has a molecular weight of 977.02 g/mol, XLogP of 1.30, 10 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aR,12aS)-3-acetyl-9-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4a-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 153274305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).