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

C22H31NO — CID 162670214

IUPAC(5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C22H31NO/c1-20(2)18-8-7-15-16-6-5-10-21(16,3)11-9-17(15)22(18,4)12-14(13-23)19(20)24/h12,15-18H,5-11H2,1-4H3/t15-,16-,17-,18-,21-,22+/m0/s1
InChIKeyXZVXQIBHMFEQPK-KIHPVRBWSA-N
MW325.50 g/mol
LogP5.29
Rot. Bonds

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

(5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile (PubChem CID 162670214) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is (5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile
PubChem CID162670214
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name(5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C22H31NO/c1-20(2)18-8-7-15-16-6-5-10-21(16,3)11-9-17(15)22(18,4)12-14(13-23)19(20)24/h12,15-18H,5-11H2,1-4H3/t15-,16-,17-,18-,21-,22+/m0/s1
InChIKeyXZVXQIBHMFEQPK-KIHPVRBWSA-N
XLogP5.29
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 123593434
4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile
CID 143880615
(6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 144586862
(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a,10-dicarbonitrile
CID 67288224
(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660907
(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70571866
2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4119150
(2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 45043804
8a-ethenyl-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;ethane
CID 143880827
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101
4b,8,8-trimethyl-3,7-dioxo-10a-sulfanyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883489
methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate
CID 57194997

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile?
The IUPAC name of (5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile (CID 162670214) is (5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile.
What is the SMILES notation for (5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile?
The canonical SMILES for (5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile?
The InChIKey is XZVXQIBHMFEQPK-KIHPVRBWSA-N. The full InChI is InChI=1S/C22H31NO/c1-20(2)18-8-7-15-16-6-5-10-21(16,3)11-9-17(15)22(18,4)12-14(13-23)19(20)24/h12,15-18H,5-11H2,1-4H3/t15-,16-,17-,18-,21-,22+/m0/s1.
What are the key properties of (5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile?
(5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile has a molecular weight of 325.50 g/mol, XLogP of 5.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10S,13S,14S)-4,4,10,13-tetramethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile is sourced from PubChem (CID 162670214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).