(5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile

C31H49NO3 — CID 155565946

IUPAC(5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(C#N)=C(O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C31H49NO3/c1-26(2)12-9-13-31(8,35-26)20-10-14-30(7)24(20)21(33)16-23-28(5)17-19(18-32)25(34)27(3,4)22(28)11-15-29(23,30)6/h20-24,33-34H,9-17H2,1-8H3/t20-,21+,22-,23+,24-,28-,29+,30+,31+/m0/s1
InChIKeyOPEANCHMAFTYCL-OSRQYFBDSA-N
MW483.74 g/mol
LogP7.33
Rot. Bonds1

About (5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile

(5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (PubChem CID 155565946) has the molecular formula C31H49NO3 and a molecular weight of 483.74 g/mol. Its IUPAC name is (5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
PubChem CID155565946
Molecular FormulaC31H49NO3
Molecular Weight483.74 g/mol
Exact Mass483.37
IUPAC Name(5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(C#N)=C(O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C31H49NO3/c1-26(2)12-9-13-31(8,35-26)20-10-14-30(7)24(20)21(33)16-23-28(5)17-19(18-32)25(34)27(3,4)22(28)11-15-29(23,30)6/h20-24,33-34H,9-17H2,1-8H3/t20-,21+,22-,23+,24-,28-,29+,30+,31+/m0/s1
InChIKeyOPEANCHMAFTYCL-OSRQYFBDSA-N
XLogP7.33
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 163199099
(3S,5R,8R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 16760118
(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol
CID 155559168
(2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid
CID 44582915
(3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol
CID 162660226
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 171352096
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-propylcarbamate
CID 171352717
[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate
CID 171351094
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 102153506
(1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one
CID 155528892
[(3S,5R,8R,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 171356894
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate
CID 53304627

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The IUPAC name of (5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (CID 155565946) is (5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.
What is the SMILES notation for (5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The canonical SMILES for (5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(C#N)=C(O)C(C)(C)[C@@H]4CC[C@]23C)O1.
What is the InChIKey of (5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The InChIKey is OPEANCHMAFTYCL-OSRQYFBDSA-N. The full InChI is InChI=1S/C31H49NO3/c1-26(2)12-9-13-31(8,35-26)20-10-14-30(7)24(20)21(33)16-23-28(5)17-19(18-32)25(34)27(3,4)22(28)11-15-29(23,30)6/h20-24,33-34H,9-17H2,1-8H3/t20-,21+,22-,23+,24-,28-,29+,30+,31+/m0/s1.
What are the key properties of (5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
(5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile has a molecular weight of 483.74 g/mol, XLogP of 7.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is sourced from PubChem (CID 155565946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).