(2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid

C38H40O15 — CID 162949448

About (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid

(2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid (PubChem CID 162949448) has the molecular formula C38H40O15 and a molecular weight of 736.72 g/mol. Its IUPAC name is (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid
• PubChem CID: 162949448
• Molecular Formula: C38H40O15
• Molecular Weight: 736.72 g/mol
• Exact Mass: 736.24
• IUPAC Name: (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid
• SMILES: C[C@@H]1O[C@](C)(C(=O)O)O[C@H]1/C=C/C=C/C=C/C(=O)OC1CC[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)[C@H](O)[C@](C)(O)C[C@@]3(O)C=C2)O[C@@H]1C
• InChI: InChI=1S/C38H40O15/c1-18-23(51-26(39)10-8-6-5-7-9-24-19(2)52-36(4,53-24)34(45)46)13-14-25(50-18)20-11-12-21-27(29(20)40)30(41)22-15-16-37(48)17-35(3,47)32(43)33(44)38(37,49)28(22)31(21)42/h5-12,15-16,18-19,23-25,32,40,43,47-49H,13-14,17H2,1-4H3,(H,45,46)/b6-5+,9-7+,10-8+/t18-,19+,23?,24+,25-,32+,35-,36+,37+,38+/m1/s1
• InChIKey: HWMMBHOXHRVLCU-QHDKDHSHSA-N
• XLogP: 1.61
• TPSA: 243.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.72
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid?

The IUPAC name of (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid (CID 162949448) is (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid is C[C@@H]1O[C@](C)(C(=O)O)O[C@H]1/C=C/C=C/C=C/C(=O)OC1CC[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)[C@H](O)[C@](C)(O)C[C@@]3(O)C=C2)O[C@@H]1C.

What is the InChIKey of (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid?

The InChIKey is HWMMBHOXHRVLCU-QHDKDHSHSA-N. The full InChI is InChI=1S/C38H40O15/c1-18-23(51-26(39)10-8-6-5-7-9-24-19(2)52-36(4,53-24)34(45)46)13-14-25(50-18)20-11-12-21-27(29(20)40)30(41)22-15-16-37(48)17-35(3,47)32(43)33(44)38(37,49)28(22)31(21)42/h5-12,15-16,18-19,23-25,32,40,43,47-49H,13-14,17H2,1-4H3,(H,45,46)/b6-5+,9-7+,10-8+/t18-,19+,23?,24+,25-,32+,35-,36+,37+,38+/m1/s1.

What are the key properties of (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid?

(2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid has a molecular weight of 736.72 g/mol, XLogP of 1.61, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid is sourced from PubChem (CID 162949448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).