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

C31H49NO2 — CID 51013805

IUPACmethyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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)C(CCC3C4C(C(C)C)CCC4(C(=O)OC)CC[C@]32C)C1(C)CCC#N
InChIInChI=1S/C31H49NO2/c1-20(2)22-12-16-31(27(33)34-8)18-17-29(6)24(26(22)31)10-11-25-28(5,14-9-19-32)23(21(3)4)13-15-30(25,29)7/h20,22-26H,3,9-18H2,1-2,4-8H3/t22?,23?,24?,25?,26?,28?,29-,30?,31?/m1/s1
InChIKeySSMJLECJBRBDME-GGUAGXABSA-N
MW467.74 g/mol
LogP7.96
Rot. Bonds5

About methyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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 (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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 51013805) has the molecular formula C31H49NO2 and a molecular weight of 467.74 g/mol. Its IUPAC name is methyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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 (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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 CID51013805
Molecular FormulaC31H49NO2
Molecular Weight467.74 g/mol
Exact Mass467.38
IUPAC Namemethyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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)C(CCC3C4C(C(C)C)CCC4(C(=O)OC)CC[C@]32C)C1(C)CCC#N
InChIInChI=1S/C31H49NO2/c1-20(2)22-12-16-31(27(33)34-8)18-17-29(6)24(26(22)31)10-11-25-28(5,14-9-19-32)23(21(3)4)13-15-30(25,29)7/h20,22-26H,3,9-18H2,1-2,4-8H3/t22?,23?,24?,25?,26?,28?,29-,30?,31?/m1/s1
InChIKeySSMJLECJBRBDME-GGUAGXABSA-N
XLogP7.96
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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

methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 123242882
3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile
CID 156597448
(3S,4S,5R,8R,9R,10R,13S,14R)-4-(2-carboxyethyl)-4,9,10-trimethyl-3,15-bis(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
CID 154790765
3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(5-methyl-1,3-oxazol-2-yl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile
CID 155927897
methyl (1S,3aS,5aR,5bR,11aR,11bS,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-propan-2-yl-10-trimethylsilyloxy-1,2,3,4,5,6,7,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 11049844
3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
CID 50900055
methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 75203360
methyl (5bR,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 5319516
methyl (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 59419534
acetyloxymethyl (1S,3aS,5aR,5bR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-9-propanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 89199935
1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one
CID 162534133
3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide
CID 77105540

Frequently Asked Questions

What is the IUPAC name of methyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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 (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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 51013805) is methyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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 (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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 (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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)C(CCC3C4C(C(C)C)CCC4(C(=O)OC)CC[C@]32C)C1(C)CCC#N.
What is the InChIKey of methyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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 SSMJLECJBRBDME-GGUAGXABSA-N. The full InChI is InChI=1S/C31H49NO2/c1-20(2)22-12-16-31(27(33)34-8)18-17-29(6)24(26(22)31)10-11-25-28(5,14-9-19-32)23(21(3)4)13-15-30(25,29)7/h20,22-26H,3,9-18H2,1-2,4-8H3/t22?,23?,24?,25?,26?,28?,29-,30?,31?/m1/s1.
What are the key properties of methyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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 (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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 467.74 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-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 51013805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).