cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate

C30H41NO4 — CID 68899014

IUPACcyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCC1(C)C(C(=O)O[C@]2(C(=O)OCC#N)CC[C@H]3[C@@H]4CCC5=CCC=C[C@]5(C)[C@H]4CC[C@@]32C)C1(C)C
InChIInChI=1S/C30H41NO4/c1-26(2)23(27(26,3)4)24(32)35-30(25(33)34-18-17-31)16-13-22-20-11-10-19-9-7-8-14-28(19,5)21(20)12-15-29(22,30)6/h8-9,14,20-23H,7,10-13,15-16,18H2,1-6H3/t20-,21+,22+,28+,29+,30+/m1/s1
InChIKeyIAMPUZXOQMGPRL-LYGYMCCUSA-N
MW479.66 g/mol
LogP6.15
Rot. Bonds4

About cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate

cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 68899014) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namecyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate
PubChem CID68899014
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Namecyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCC1(C)C(C(=O)O[C@]2(C(=O)OCC#N)CC[C@H]3[C@@H]4CCC5=CCC=C[C@]5(C)[C@H]4CC[C@@]32C)C1(C)C
InChIInChI=1S/C30H41NO4/c1-26(2)23(27(26,3)4)24(32)35-30(25(33)34-18-17-31)16-13-22-20-11-10-19-9-7-8-14-28(19,5)21(20)12-15-29(22,30)6/h8-9,14,20-23H,7,10-13,15-16,18H2,1-6H3/t20-,21+,22+,28+,29+,30+/m1/s1
InChIKeyIAMPUZXOQMGPRL-LYGYMCCUSA-N
XLogP6.15
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142778436
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-trimethylsilyloxyethyl)-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] N-ethylcarbamate
CID 154148511
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
CID 154250262
[(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88694557
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] formate
CID 57010007
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 141374104
(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124899356
(8S,9S,10R,11S,13S,14S,17R)-17-ethyl-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 54045282
2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 124905819
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 11874123
(8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 141124295
(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 67025032

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 68899014) is cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate is CC1(C)C(C(=O)O[C@]2(C(=O)OCC#N)CC[C@H]3[C@@H]4CCC5=CCC=C[C@]5(C)[C@H]4CC[C@@]32C)C1(C)C.
What is the InChIKey of cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is IAMPUZXOQMGPRL-LYGYMCCUSA-N. The full InChI is InChI=1S/C30H41NO4/c1-26(2)23(27(26,3)4)24(32)35-30(25(33)34-18-17-31)16-13-22-20-11-10-19-9-7-8-14-28(19,5)21(20)12-15-29(22,30)6/h8-9,14,20-23H,7,10-13,15-16,18H2,1-6H3/t20-,21+,22+,28+,29+,30+/m1/s1.
What are the key properties of cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate?
cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 479.66 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 68899014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).