(7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile

C29H37NO3 — CID 70957982

IUPAC(7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile
SMILESCC1CCC2(CC1)OC1CC3C4CCC5CC(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(C)C1C2C
InChIInChI=1S/C29H37NO3/c1-16-7-9-29(10-8-16)17(2)26-24(33-29)12-22-20-6-5-19-11-23(31)18(15-30)14-27(19,3)21(20)13-25(32)28(22,26)4/h13-14,16-17,19-20,22,24,26H,5-12H2,1-4H3/t16?,17?,19?,20?,22?,24?,26?,27-,28+,29?/m0/s1
InChIKeyCHSCTXYCXKBTFD-QYNVLLBHSA-N
MW447.62 g/mol
LogP5.58
Rot. Bonds

About (7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile

(7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile (PubChem CID 70957982) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is (7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile.

Molecular Properties

Compound Name(7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile
PubChem CID70957982
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name(7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile
SMILESCC1CCC2(CC1)OC1CC3C4CCC5CC(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(C)C1C2C
InChIInChI=1S/C29H37NO3/c1-16-7-9-29(10-8-16)17(2)26-24(33-29)12-22-20-6-5-19-11-23(31)18(15-30)14-27(19,3)21(20)13-25(32)28(22,26)4/h13-14,16-17,19-20,22,24,26H,5-12H2,1-4H3/t16?,17?,19?,20?,22?,24?,26?,27-,28+,29?/m0/s1
InChIKeyCHSCTXYCXKBTFD-QYNVLLBHSA-N
XLogP5.58
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,4S,5'R,6R,7S,8R,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10,16-dione
CID 59202735
(4S,5'S,6R,7S,8R,9S,13S,15R,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one
CID 51136434
(1S,2S,4S,5'R,6R,7S,8R,9S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one
CID 10605830
(1R,2S,4S,7S,8R,9S,12S,13S,18R)-16-tert-butyl-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]
CID 155381837
methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate
CID 138568131
(4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl) acetate
CID 72637171
(1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol
CID 163027893
1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane
CID 142265769
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione
CID 15838770
ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
CID 142265776
[(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 46939794
methyl 3-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)propanoate
CID 138567943

Frequently Asked Questions

What is the IUPAC name of (7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile?
The IUPAC name of (7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile (CID 70957982) is (7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile.
What is the SMILES notation for (7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile?
The canonical SMILES for (7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile is CC1CCC2(CC1)OC1CC3C4CCC5CC(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(C)C1C2C.
What is the InChIKey of (7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile?
The InChIKey is CHSCTXYCXKBTFD-QYNVLLBHSA-N. The full InChI is InChI=1S/C29H37NO3/c1-16-7-9-29(10-8-16)17(2)26-24(33-29)12-22-20-6-5-19-11-23(31)18(15-30)14-27(19,3)21(20)13-25(32)28(22,26)4/h13-14,16-17,19-20,22,24,26H,5-12H2,1-4H3/t16?,17?,19?,20?,22?,24?,26?,27-,28+,29?/m0/s1.
What are the key properties of (7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile?
(7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile has a molecular weight of 447.62 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S,13R)-4',7,9,13-tetramethyl-10,16-dioxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14-diene-6,1'-cyclohexane]-15-carbonitrile is sourced from PubChem (CID 70957982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).