(1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile

C21H29NO3 — CID 88793150

IUPAC(1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@]4(C)C(=O)[C@H](C#N)C[C@]35C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H29NO3/c1-18-8-7-15-13(14(18)4-5-16(18)23)6-9-21-19(15,2)10-12(11-22)17(24)20(21,3)25-21/h12-16,23H,4-10H2,1-3H3/t12-,13-,14-,15-,16-,18-,19+,20+,21-/m0/s1
InChIKeyBVWBEKKUVJYZSX-AKCOXDRMSA-N
MW343.47 g/mol
LogP3.23
Rot. Bonds

About (1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile

(1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile (PubChem CID 88793150) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile.

Molecular Properties

Compound Name(1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
PubChem CID88793150
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@]4(C)C(=O)[C@H](C#N)C[C@]35C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H29NO3/c1-18-8-7-15-13(14(18)4-5-16(18)23)6-9-21-19(15,2)10-12(11-22)17(24)20(21,3)25-21/h12-16,23H,4-10H2,1-3H3/t12-,13-,14-,15-,16-,18-,19+,20+,21-/m0/s1
InChIKeyBVWBEKKUVJYZSX-AKCOXDRMSA-N
XLogP3.23
TPSA73.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile with MolForge

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Related Compounds

(1S,2R,4S,8R,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 73357611
(1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 88654274
(1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-15-prop-2-ynyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 88793006
(2S,4S,5R,10R,17S)-5-ethyl-4,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 143394550
(3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one
CID 58356573
(8S,9R,10R,13S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57056342
5,17-dihydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14311689
(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CID 87254063
(2R,6R,8S,11S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CID 51371308
(8S,9R,10R,13S,14S)-5-fluoro-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 66959756
(4R,5S)-5,17-dihydroxy-4,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 143736964
(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 171344182

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile?
The IUPAC name of (1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile (CID 88793150) is (1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile.
What is the SMILES notation for (1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile?
The canonical SMILES for (1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile is C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@]4(C)C(=O)[C@H](C#N)C[C@]35C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile?
The InChIKey is BVWBEKKUVJYZSX-AKCOXDRMSA-N. The full InChI is InChI=1S/C21H29NO3/c1-18-8-7-15-13(14(18)4-5-16(18)23)6-9-21-19(15,2)10-12(11-22)17(24)20(21,3)25-21/h12-16,23H,4-10H2,1-3H3/t12-,13-,14-,15-,16-,18-,19+,20+,21-/m0/s1.
What are the key properties of (1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile?
(1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile has a molecular weight of 343.47 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S,8S,11S,12S,15S,16S)-15-hydroxy-2,6,16-trimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile is sourced from PubChem (CID 88793150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).