methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate

C33H51NO4 — CID 71512286

IUPACmethyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
SMILESC=C(C)C1CCC2(C(=O)OC)CC[C@]3(C)C(CCC4[C@@](C)(CC#N)C(C(C)(C)COC(C)=O)CC[C@]43C)C12
InChIInChI=1S/C33H51NO4/c1-21(2)23-12-15-33(28(36)37-9)17-16-31(7)24(27(23)33)10-11-26-30(6,18-19-34)25(13-14-32(26,31)8)29(4,5)20-38-22(3)35/h23-27H,1,10-18,20H2,2-9H3/t23?,24?,25?,26?,27?,30-,31+,32+,33?/m0/s1
InChIKeyLQMTWNMBRLWGME-YESRBNAYSA-N
MW525.77 g/mol
LogP7.50
Rot. Bonds6

About methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate

methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate (PubChem CID 71512286) has the molecular formula C33H51NO4 and a molecular weight of 525.77 g/mol. Its IUPAC name is methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate.

Molecular Properties

Compound Namemethyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
PubChem CID71512286
Molecular FormulaC33H51NO4
Molecular Weight525.77 g/mol
Exact Mass525.38
IUPAC Namemethyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
SMILESC=C(C)C1CCC2(C(=O)OC)CC[C@]3(C)C(CCC4[C@@](C)(CC#N)C(C(C)(C)COC(C)=O)CC[C@]43C)C12
InChIInChI=1S/C33H51NO4/c1-21(2)23-12-15-33(28(36)37-9)17-16-31(7)24(27(23)33)10-11-26-30(6,18-19-34)25(13-14-32(26,31)8)29(4,5)20-38-22(3)35/h23-27H,1,10-18,20H2,2-9H3/t23?,24?,25?,26?,27?,30-,31+,32+,33?/m0/s1
InChIKeyLQMTWNMBRLWGME-YESRBNAYSA-N
XLogP7.50
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.77
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate with MolForge

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Related Compounds

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acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate
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methyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate
CID 11386456
(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-1-oxopropan-2-yl)-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
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methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3-(4-bromo-2-methyl-3-oxobutan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-(3-oxoprop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
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methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-(3-oxoprop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
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methyl (1R,2R,5S,8R,9S,10R,13S,14S,18S)-15-cyano-1,2,14,16,17,17-hexamethyl-8-(3-oxoprop-1-en-2-yl)pentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylate
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methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3-(4-acetyloxy-2-methyl-3-oxobutan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-(3-oxoprop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 145980108

Frequently Asked Questions

What is the IUPAC name of methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
The IUPAC name of methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate (CID 71512286) is methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate.
What is the SMILES notation for methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
The canonical SMILES for methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate is C=C(C)C1CCC2(C(=O)OC)CC[C@]3(C)C(CCC4[C@@](C)(CC#N)C(C(C)(C)COC(C)=O)CC[C@]43C)C12.
What is the InChIKey of methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
The InChIKey is LQMTWNMBRLWGME-YESRBNAYSA-N. The full InChI is InChI=1S/C33H51NO4/c1-21(2)23-12-15-33(28(36)37-9)17-16-31(7)24(27(23)33)10-11-26-30(6,18-19-34)25(13-14-32(26,31)8)29(4,5)20-38-22(3)35/h23-27H,1,10-18,20H2,2-9H3/t23?,24?,25?,26?,27?,30-,31+,32+,33?/m0/s1.
What are the key properties of methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate has a molecular weight of 525.77 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,9R,10R,15R)-3-(1-acetyloxy-2-methylpropan-2-yl)-4-(cyanomethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate is sourced from PubChem (CID 71512286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).