(7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C43H56O15 — CID 158523097

About (7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 158523097) has the molecular formula C43H56O15 and a molecular weight of 812.91 g/mol. Its IUPAC name is (7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 158523097
• Molecular Formula: C43H56O15
• Molecular Weight: 812.91 g/mol
• Exact Mass: 812.36
• IUPAC Name: (7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](CC(=O)CCC(=O)CCCOCCOCCC(C)(C)C)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C43H56O15/c1-23-37(48)24(18-26(46)12-11-25(45)8-7-14-55-16-17-56-15-13-42(2,3)4)19-32(57-23)58-30-21-43(53,31(47)22-44)20-28-34(30)41(52)36-35(39(28)50)38(49)27-9-6-10-29(54-5)33(27)40(36)51/h6,9-10,23-24,30,32,37,44,48,50,52-53H,7-8,11-22H2,1-5H3/t23-,24-,30-,32?,37+,43-/m0/s1
• InChIKey: FJWOTXKHGCMMBV-XYOKJQLESA-N
• XLogP: 3.85
• TPSA: 232.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.91
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 158523097) is (7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](CC(=O)CCC(=O)CCCOCCOCCC(C)(C)C)[C@H](O)[C@H](C)O1.

What is the InChIKey of (7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is FJWOTXKHGCMMBV-XYOKJQLESA-N. The full InChI is InChI=1S/C43H56O15/c1-23-37(48)24(18-26(46)12-11-25(45)8-7-14-55-16-17-56-15-13-42(2,3)4)19-32(57-23)58-30-21-43(53,31(47)22-44)20-28-34(30)41(52)36-35(39(28)50)38(49)27-9-6-10-29(54-5)33(27)40(36)51/h6,9-10,23-24,30,32,37,44,48,50,52-53H,7-8,11-22H2,1-5H3/t23-,24-,30-,32?,37+,43-/m0/s1.

What are the key properties of (7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 812.91 g/mol, XLogP of 3.85, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-[(4R,5S,6S)-4-[8-[2-(3,3-dimethylbutoxy)ethoxy]-2,5-dioxooctyl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 158523097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).