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

C32H49NO3 — CID 90466993

IUPACmethyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate
SMILESC=C(C)C1CCC2C(C(=O)OC)C[C@]3(C)C(CCC4[C@@](C)(CC#N)C(C(C)(C)C(C)=O)CC[C@]43C)C12
InChIInChI=1S/C32H49NO3/c1-19(2)21-10-11-22-23(28(35)36-9)18-32(8)24(27(21)22)12-13-26-30(6,16-17-33)25(14-15-31(26,32)7)29(4,5)20(3)34/h21-27H,1,10-16,18H2,2-9H3/t21?,22?,23?,24?,25?,26?,27?,30-,31+,32+/m0/s1
InChIKeyLXLWEUCSBFBXRN-SWKBZYPHSA-N
MW495.75 g/mol
LogP7.38
Rot. Bonds5

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

methyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate (PubChem CID 90466993) has the molecular formula C32H49NO3 and a molecular weight of 495.75 g/mol. Its IUPAC name is methyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate.

Molecular Properties

Compound Namemethyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate
PubChem CID90466993
Molecular FormulaC32H49NO3
Molecular Weight495.75 g/mol
Exact Mass495.37
IUPAC Namemethyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate
SMILESC=C(C)C1CCC2C(C(=O)OC)C[C@]3(C)C(CCC4[C@@](C)(CC#N)C(C(C)(C)C(C)=O)CC[C@]43C)C12
InChIInChI=1S/C32H49NO3/c1-19(2)21-10-11-22-23(28(35)36-9)18-32(8)24(27(21)22)12-13-26-30(6,16-17-33)25(14-15-31(26,32)7)29(4,5)20(3)34/h21-27H,1,10-16,18H2,2-9H3/t21?,22?,23?,24?,25?,26?,27?,30-,31+,32+/m0/s1
InChIKeyLXLWEUCSBFBXRN-SWKBZYPHSA-N
XLogP7.38
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.75
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate?
The IUPAC name of methyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate (CID 90466993) is methyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate.
What is the SMILES notation for methyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate?
The canonical SMILES for methyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate is C=C(C)C1CCC2C(C(=O)OC)C[C@]3(C)C(CCC4[C@@](C)(CC#N)C(C(C)(C)C(C)=O)CC[C@]43C)C12.
What is the InChIKey of methyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate?
The InChIKey is LXLWEUCSBFBXRN-SWKBZYPHSA-N. The full InChI is InChI=1S/C32H49NO3/c1-19(2)21-10-11-22-23(28(35)36-9)18-32(8)24(27(21)22)12-13-26-30(6,16-17-33)25(14-15-31(26,32)7)29(4,5)20(3)34/h21-27H,1,10-16,18H2,2-9H3/t21?,22?,23?,24?,25?,26?,27?,30-,31+,32+/m0/s1.
What are the key properties of methyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate?
methyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate has a molecular weight of 495.75 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,9R,10R,15R)-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12-carboxylate is sourced from PubChem (CID 90466993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).