methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate

C38H52O12 — CID 85149906

IUPACmethyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate
SMILESCCC(C)C(=O)OC1C(OC(C)=O)C2C(C)(C3=CCC(c4ccoc4)C31C)C(OC(C)=O)CC1C(C)(C(=O)OC)C(O)CC(OC(C)=O)C12C
InChIInChI=1S/C38H52O12/c1-11-19(2)33(43)50-32-30(49-22(5)41)31-37(8,25-13-12-24(35(25,32)6)23-14-15-46-18-23)28(47-20(3)39)16-26-36(7,34(44)45-10)27(42)17-29(38(26,31)9)48-21(4)40/h13-15,18-19,24,26-32,42H,11-12,16-17H2,1-10H3
InChIKeyZHULVFZRDBVHPE-UHFFFAOYSA-N
MW700.82 g/mol
LogP5.06
Rot. Bonds8

About methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate

methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate (PubChem CID 85149906) has the molecular formula C38H52O12 and a molecular weight of 700.82 g/mol. Its IUPAC name is methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate
PubChem CID85149906
Molecular FormulaC38H52O12
Molecular Weight700.82 g/mol
Exact Mass700.35
IUPAC Namemethyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate
SMILESCCC(C)C(=O)OC1C(OC(C)=O)C2C(C)(C3=CCC(c4ccoc4)C31C)C(OC(C)=O)CC1C(C)(C(=O)OC)C(O)CC(OC(C)=O)C12C
InChIInChI=1S/C38H52O12/c1-11-19(2)33(43)50-32-30(49-22(5)41)31-37(8,25-13-12-24(35(25,32)6)23-14-15-46-18-23)28(47-20(3)39)16-26-36(7,34(44)45-10)27(42)17-29(38(26,31)9)48-21(4)40/h13-15,18-19,24,26-32,42H,11-12,16-17H2,1-10H3
InChIKeyZHULVFZRDBVHPE-UHFFFAOYSA-N
XLogP5.06
TPSA164.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.82
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 11296777
[1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 14781516
methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate
CID 100956170
[(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate
CID 11016846
[(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate
CID 163195533
[(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4-acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-phenylprop-2-enoate
CID 163058234
[(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate
CID 177390970
[(1S,4R,5S,6S,10R,11R,13R,14R,15S,18S,20R)-4,15-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3-oxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-8-en-20-yl] acetate
CID 162875125
[4,15-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3-oxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-8-en-20-yl] acetate
CID 162875124
[(1S,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
CID 163007005
[(1S,2S,5S,6R,9S,10R,11R,13S,14S,15R,18R,19R,20S)-19,20-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] (2S)-2-methylbutanoate
CID 162946726
methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate
CID 163156291

Frequently Asked Questions

What is the IUPAC name of methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate?
The IUPAC name of methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate (CID 85149906) is methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate.
What is the SMILES notation for methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate?
The canonical SMILES for methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate is CCC(C)C(=O)OC1C(OC(C)=O)C2C(C)(C3=CCC(c4ccoc4)C31C)C(OC(C)=O)CC1C(C)(C(=O)OC)C(O)CC(OC(C)=O)C12C.
What is the InChIKey of methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate?
The InChIKey is ZHULVFZRDBVHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O12/c1-11-19(2)33(43)50-32-30(49-22(5)41)31-37(8,25-13-12-24(35(25,32)6)23-14-15-46-18-23)28(47-20(3)39)16-26-36(7,34(44)45-10)27(42)17-29(38(26,31)9)48-21(4)40/h13-15,18-19,24,26-32,42H,11-12,16-17H2,1-10H3.
What are the key properties of methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate?
methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate has a molecular weight of 700.82 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate is sourced from PubChem (CID 85149906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).