methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate

C37H42O14 — CID 162925118

IUPACmethyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)C=C[C@@]2(C)C1=C(OC(C)=O)C(=O)[C@@]1(C)C3=CC[C@@H](C4=CC(OC(C)=O)OC4=O)[C@]3(C)[C@@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C37H42O14/c1-16(2)31(43)51-30-26(49-19(5)40)28-34(6)14-13-23(41)37(9,33(45)46-10)27(34)25(48-18(4)39)29(42)36(28,8)22-12-11-21(35(22,30)7)20-15-24(47-17(3)38)50-32(20)44/h12-16,21,24,26,28,30H,11H2,1-10H3/t21-,24?,26+,28+,30-,34-,35-,36-,37-/m0/s1
InChIKeyDXLFKVGWUIBOJK-MENKIJNDSA-N
MW710.73 g/mol
LogP3.17
Rot. Bonds7

About methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate

methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate (PubChem CID 162925118) has the molecular formula C37H42O14 and a molecular weight of 710.73 g/mol. Its IUPAC name is methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate
PubChem CID162925118
Molecular FormulaC37H42O14
Molecular Weight710.73 g/mol
Exact Mass710.26
IUPAC Namemethyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)C=C[C@@]2(C)C1=C(OC(C)=O)C(=O)[C@@]1(C)C3=CC[C@@H](C4=CC(OC(C)=O)OC4=O)[C@]3(C)[C@@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C37H42O14/c1-16(2)31(43)51-30-26(49-19(5)40)28-34(6)14-13-23(41)37(9,33(45)46-10)27(34)25(48-18(4)39)29(42)36(28,8)22-12-11-21(35(22,30)7)20-15-24(47-17(3)38)50-32(20)44/h12-16,21,24,26,28,30H,11H2,1-10H3/t21-,24?,26+,28+,30-,34-,35-,36-,37-/m0/s1
InChIKeyDXLFKVGWUIBOJK-MENKIJNDSA-N
XLogP3.17
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.73
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate?
The IUPAC name of methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate (CID 162925118) is methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate.
What is the SMILES notation for methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate?
The canonical SMILES for methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate is COC(=O)[C@@]1(C)C(=O)C=C[C@@]2(C)C1=C(OC(C)=O)C(=O)[C@@]1(C)C3=CC[C@@H](C4=CC(OC(C)=O)OC4=O)[C@]3(C)[C@@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate?
The InChIKey is DXLFKVGWUIBOJK-MENKIJNDSA-N. The full InChI is InChI=1S/C37H42O14/c1-16(2)31(43)51-30-26(49-19(5)40)28-34(6)14-13-23(41)37(9,33(45)46-10)27(34)25(48-18(4)39)29(42)36(28,8)22-12-11-21(35(22,30)7)20-15-24(47-17(3)38)50-32(20)44/h12-16,21,24,26,28,30H,11H2,1-10H3/t21-,24?,26+,28+,30-,34-,35-,36-,37-/m0/s1.
What are the key properties of methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate?
methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate has a molecular weight of 710.73 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate is sourced from PubChem (CID 162925118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).