methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate

C26H38O6 — CID 170990604

IUPACmethyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate
SMILESCOC(=O)[C@]1(O)C(=O)C(C)=C2O[C@@]3(C)CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3C[C@]2(C)[C@H]1C
InChIInChI=1S/C26H38O6/c1-14-19(28)26(30,21(29)31-8)15(2)24(6)13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-25(17,7)32-20(14)24/h15-17,30H,9-13H2,1-8H3/t15-,16-,17+,23-,24-,25+,26-/m1/s1
InChIKeyTVCHWIIJSAMLEX-KFBPNUNUSA-N
MW446.58 g/mol
LogP3.99
Rot. Bonds1

About methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate

methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate (PubChem CID 170990604) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate
PubChem CID170990604
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Namemethyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate
SMILESCOC(=O)[C@]1(O)C(=O)C(C)=C2O[C@@]3(C)CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3C[C@]2(C)[C@H]1C
InChIInChI=1S/C26H38O6/c1-14-19(28)26(30,21(29)31-8)15(2)24(6)13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-25(17,7)32-20(14)24/h15-17,30H,9-13H2,1-8H3/t15-,16-,17+,23-,24-,25+,26-/m1/s1
InChIKeyTVCHWIIJSAMLEX-KFBPNUNUSA-N
XLogP3.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate?
The IUPAC name of methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate (CID 170990604) is methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate.
What is the SMILES notation for methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate?
The canonical SMILES for methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate is COC(=O)[C@]1(O)C(=O)C(C)=C2O[C@@]3(C)CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3C[C@]2(C)[C@H]1C.
What is the InChIKey of methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate?
The InChIKey is TVCHWIIJSAMLEX-KFBPNUNUSA-N. The full InChI is InChI=1S/C26H38O6/c1-14-19(28)26(30,21(29)31-8)15(2)24(6)13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-25(17,7)32-20(14)24/h15-17,30H,9-13H2,1-8H3/t15-,16-,17+,23-,24-,25+,26-/m1/s1.
What are the key properties of methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate?
methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate has a molecular weight of 446.58 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aS,10R,11R,11aR,12aS,12bR)-10-hydroxy-4,4,6a,8,11,11a,12b-heptamethyl-3,9-dioxo-1,2,4a,5,6,11,12,12a-octahydrobenzo[a]xanthene-10-carboxylate is sourced from PubChem (CID 170990604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).