2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile

C22H28ClNO2 — CID 11516300

IUPAC2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile
SMILESC[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC=C(Cl)[C@@]3(O)CC#N)[C@@H]21
InChIInChI=1S/C22H28ClNO2/c1-13-11-14-12-15(25)3-4-16(14)17-7-8-21(2)18(20(13)17)5-6-19(23)22(21,26)9-10-24/h6,12-13,16-18,20,26H,3-5,7-9,11H2,1-2H3/t13-,16+,17-,18+,20-,21+,22+/m1/s1
InChIKeyYPXTYCSKHFMXAX-MHMFLHJCSA-N
MW373.92 g/mol
LogP4.75
Rot. Bonds1

About 2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile

2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile (PubChem CID 11516300) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is 2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile
PubChem CID11516300
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Name2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile
SMILESC[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC=C(Cl)[C@@]3(O)CC#N)[C@@H]21
InChIInChI=1S/C22H28ClNO2/c1-13-11-14-12-15(25)3-4-16(14)17-7-8-21(2)18(20(13)17)5-6-19(23)22(21,26)9-10-24/h6,12-13,16-18,20,26H,3-5,7-9,11H2,1-2H3/t13-,16+,17-,18+,20-,21+,22+/m1/s1
InChIKeyYPXTYCSKHFMXAX-MHMFLHJCSA-N
XLogP4.75
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.92
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile with MolForge

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Related Compounds

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(4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one
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(7R,8R,9S,10R,13S,14S,17S)-17-azido-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164781690
(Z)-3-[(7S,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 66868309
2-[(8R,9S,10R,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 67799095
3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid
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(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(E)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
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(7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
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(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(E)-2-(125I)iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
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(1R,2S,3R,5S,7S,10S,11R,18S)-7-ethyl-6,18-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
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[(7R,9S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22534

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile?
The IUPAC name of 2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile (CID 11516300) is 2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile?
The canonical SMILES for 2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile is C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC=C(Cl)[C@@]3(O)CC#N)[C@@H]21.
What is the InChIKey of 2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile?
The InChIKey is YPXTYCSKHFMXAX-MHMFLHJCSA-N. The full InChI is InChI=1S/C22H28ClNO2/c1-13-11-14-12-15(25)3-4-16(14)17-7-8-21(2)18(20(13)17)5-6-19(23)22(21,26)9-10-24/h6,12-13,16-18,20,26H,3-5,7-9,11H2,1-2H3/t13-,16+,17-,18+,20-,21+,22+/m1/s1.
What are the key properties of 2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile?
2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile has a molecular weight of 373.92 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile is sourced from PubChem (CID 11516300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).