(1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile

C21H25NO2 — CID 123310373

IUPAC(1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC(C=O)C4=CC(=O)C(C#N)C[C@@H]43)[C@@H]1CC1CC12
InChIInChI=1S/C21H25NO2/c1-21-3-2-14-16-4-12(9-22)20(24)8-15(16)13(10-23)5-17(14)19(21)7-11-6-18(11)21/h8,10-14,16-19H,2-7H2,1H3/t11?,12?,13?,14-,16-,17-,18?,19+,21-/m1/s1
InChIKeyBAELZSHJCRPFJE-ZWPTVVTNSA-N
MW323.44 g/mol
LogP3.55
Rot. Bonds1

About (1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile

(1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile (PubChem CID 123310373) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile.

Molecular Properties

Compound Name(1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile
PubChem CID123310373
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC(C=O)C4=CC(=O)C(C#N)C[C@@H]43)[C@@H]1CC1CC12
InChIInChI=1S/C21H25NO2/c1-21-3-2-14-16-4-12(9-22)20(24)8-15(16)13(10-23)5-17(14)19(21)7-11-6-18(11)21/h8,10-14,16-19H,2-7H2,1H3/t11?,12?,13?,14-,16-,17-,18?,19+,21-/m1/s1
InChIKeyBAELZSHJCRPFJE-ZWPTVVTNSA-N
XLogP3.55
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 67979700
(8S,9R,10R,13S,14S)-6-formyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91011869
(7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile
CID 123172861
(13R,17S)-6,13,17-trimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58687196
13-methyl-3-oxospiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-carbonitrile
CID 90714263
(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89223030
(2R,3S,6S,7R)-3,9,9-trimethyl-10-oxopentacyclo[12.3.1.03,16.06,15.07,12]octadec-11-ene-2-carbonitrile
CID 123567882
(8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67566964
(7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87963576
(7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 25124607
[(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 71748799
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 169441516

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile?
The IUPAC name of (1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile (CID 123310373) is (1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile.
What is the SMILES notation for (1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile?
The canonical SMILES for (1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile is C[C@]12CC[C@H]3[C@@H](CC(C=O)C4=CC(=O)C(C#N)C[C@@H]43)[C@@H]1CC1CC12.
What is the InChIKey of (1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile?
The InChIKey is BAELZSHJCRPFJE-ZWPTVVTNSA-N. The full InChI is InChI=1S/C21H25NO2/c1-21-3-2-14-16-4-12(9-22)20(24)8-15(16)13(10-23)5-17(14)19(21)7-11-6-18(11)21/h8,10-14,16-19H,2-7H2,1H3/t11?,12?,13?,14-,16-,17-,18?,19+,21-/m1/s1.
What are the key properties of (1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile?
(1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile has a molecular weight of 323.44 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile is sourced from PubChem (CID 123310373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).