(1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile

C20H27NO3 — CID 88709030

IUPAC(1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[C@@]5(C#N)OC5[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C20H27NO3/c1-18-8-7-14-12(13(18)5-6-15(18)22)4-3-11-9-16(23)20(10-21)17(24-20)19(11,14)2/h11-15,17,22H,3-9H2,1-2H3/t11-,12-,13-,14-,15-,17?,18-,19-,20+/m0/s1
InChIKeyKZDQFKKVOFUOJA-NZJPGZJTSA-N
MW329.44 g/mol
LogP2.84
Rot. Bonds

About (1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile

(1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile (PubChem CID 88709030) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile.

Molecular Properties

Compound Name(1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile
PubChem CID88709030
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[C@@]5(C#N)OC5[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C20H27NO3/c1-18-8-7-14-12(13(18)5-6-15(18)22)4-3-11-9-16(23)20(10-21)17(24-20)19(11,14)2/h11-15,17,22H,3-9H2,1-2H3/t11-,12-,13-,14-,15-,17?,18-,19-,20+/m0/s1
InChIKeyKZDQFKKVOFUOJA-NZJPGZJTSA-N
XLogP2.84
TPSA73.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile with MolForge

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Related Compounds

(1S,5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11869653
(1R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99568066
(1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
CID 22793101
(8R,9S,10R,13S,14S,17S)-1-ethenyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 174483993
(2E,8R,9S,10S,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 51066539
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3-dione
CID 73242219
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481
(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile?
The IUPAC name of (1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile (CID 88709030) is (1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile.
What is the SMILES notation for (1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile?
The canonical SMILES for (1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile is C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[C@@]5(C#N)OC5[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile?
The InChIKey is KZDQFKKVOFUOJA-NZJPGZJTSA-N. The full InChI is InChI=1S/C20H27NO3/c1-18-8-7-14-12(13(18)5-6-15(18)22)4-3-11-9-16(23)20(10-21)17(24-20)19(11,14)2/h11-15,17,22H,3-9H2,1-2H3/t11-,12-,13-,14-,15-,17?,18-,19-,20+/m0/s1.
What are the key properties of (1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile?
(1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile has a molecular weight of 329.44 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile is sourced from PubChem (CID 88709030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).