(3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C31H32O12 — CID 177455150

About (3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

(3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 177455150) has the molecular formula C31H32O12 and a molecular weight of 596.59 g/mol. Its IUPAC name is (3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

• Compound Name: (3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• PubChem CID: 177455150
• Molecular Formula: C31H32O12
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.19
• IUPAC Name: (3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES: C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@]5(O)C(=O)C[C@@](C)(O)C[C@]5(O)C=C4)C[C@H]3O[C@H]2CC1=O
• InChI: InChI=1S/C31H32O12/c1-12-17(32)8-20-28(41-12)43-27-13(2)40-18(9-19(27)42-20)14-4-5-15-22(24(14)34)25(35)16-6-7-30(38)11-29(3,37)10-21(33)31(30,39)23(16)26(15)36/h4-7,12-13,18-20,27-28,34,37-39H,8-11H2,1-3H3/t12-,13+,18+,19+,20-,27+,28-,29+,30+,31+/m0/s1
• InChIKey: CTSPXNCFVRSKKD-UVDWYIJISA-N
• XLogP: 0.92
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	4
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 (3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The IUPAC name of (3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 177455150) is (3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

What is the SMILES notation for (3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The canonical SMILES for (3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@]5(O)C(=O)C[C@@](C)(O)C[C@]5(O)C=C4)C[C@H]3O[C@H]2CC1=O.

What is the InChIKey of (3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

The InChIKey is CTSPXNCFVRSKKD-UVDWYIJISA-N. The full InChI is InChI=1S/C31H32O12/c1-12-17(32)8-20-28(41-12)43-27-13(2)40-18(9-19(27)42-20)14-4-5-15-22(24(14)34)25(35)16-6-7-30(38)11-29(3,37)10-21(33)31(30,39)23(16)26(15)36/h4-7,12-13,18-20,27-28,34,37-39H,8-11H2,1-3H3/t12-,13+,18+,19+,20-,27+,28-,29+,30+,31+/m0/s1.

What are the key properties of (3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?

(3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 596.59 g/mol, XLogP of 0.92, 1 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 177455150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).