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

C33H48N2O — CID 155927897

IUPAC3-[(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
SMILESC=C(C)[C@@H]1CC[C@]2(c3ncc(C)o3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC#N)[C@H](C(=C)C)CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H48N2O/c1-21(2)24-12-16-33(29-35-20-23(5)36-29)18-17-31(7)26(28(24)33)10-11-27-30(6,14-9-19-34)25(22(3)4)13-15-32(27,31)8/h20,24-28H,1,3,9-18H2,2,4-8H3/t24-,25-,26+,27+,28+,30-,31+,32+,33-/m0/s1
InChIKeyJLNGJRAZLHNBDS-KOCMLZTDSA-N
MW488.76 g/mol
LogP8.95
Rot. Bonds5

About 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

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 (PubChem CID 155927897) has the molecular formula C33H48N2O and a molecular weight of 488.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID155927897
Molecular FormulaC33H48N2O
Molecular Weight488.76 g/mol
Exact Mass488.38
IUPAC Name3-[(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
SMILESC=C(C)[C@@H]1CC[C@]2(c3ncc(C)o3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC#N)[C@H](C(=C)C)CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H48N2O/c1-21(2)24-12-16-33(29-35-20-23(5)36-29)18-17-31(7)26(28(24)33)10-11-27-30(6,14-9-19-34)25(22(3)4)13-15-32(27,31)8/h20,24-28H,1,3,9-18H2,2,4-8H3/t24-,25-,26+,27+,28+,30-,31+,32+,33-/m0/s1
InChIKeyJLNGJRAZLHNBDS-KOCMLZTDSA-N
XLogP8.95
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
(3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbonitrile
CID 156597556
3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile
CID 169409040
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
(3R,4R,5R,8R,9R,10R,13S,14S,15R)-4-(2-cyanoethyl)-N-cyclohexyl-4,9,10-trimethyl-3,15-bis[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxamide
CID 164888971
3-[15-(2-hydroxypropan-2-yl)-4,9,10,13-tetramethyl-3-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 75587324
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
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
N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide
CID 164889073
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-amino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-carbonitrile
CID 89056583
8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
CID 91062181

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@@H]1CC[C@]2(c3ncc(C)o3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC#N)[C@H](C(=C)C)CC[C@]43C)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is JLNGJRAZLHNBDS-KOCMLZTDSA-N. The full InChI is InChI=1S/C33H48N2O/c1-21(2)24-12-16-33(29-35-20-23(5)36-29)18-17-31(7)26(28(24)33)10-11-27-30(6,14-9-19-34)25(22(3)4)13-15-32(27,31)8/h20,24-28H,1,3,9-18H2,2,4-8H3/t24-,25-,26+,27+,28+,30-,31+,32+,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 488.76 g/mol, XLogP of 8.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155927897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).