CID 118650146

C26H31NO3 — CID 118650146

IUPAC—
SMILESC[C@]12C=C(C#N)C(=O)C3(CC=CC3)C1=CCC1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C26H31NO3/c1-23-15-17(16-27)22(28)25(9-3-4-10-25)21(23)6-5-18-19(23)7-11-24(2)20(18)8-12-26(24)29-13-14-30-26/h3-4,6,15,18-20H,5,7-14H2,1-2H3/t18?,19-,20-,23+,24-/m0/s1
InChIKeyQRTZNBMHFDJMAR-NTSYBMOASA-N
MW405.54 g/mol
LogP4.88
Rot. Bonds

About CID 118650146

CID 118650146 (PubChem CID 118650146) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol.

Molecular Properties

Compound NameCID 118650146
PubChem CID118650146
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name—
SMILESC[C@]12C=C(C#N)C(=O)C3(CC=CC3)C1=CCC1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C26H31NO3/c1-23-15-17(16-27)22(28)25(9-3-4-10-25)21(23)6-5-18-19(23)7-11-24(2)20(18)8-12-26(24)29-13-14-30-26/h3-4,6,15,18-20H,5,7-14H2,1-2H3/t18?,19-,20-,23+,24-/m0/s1
InChIKeyQRTZNBMHFDJMAR-NTSYBMOASA-N
XLogP4.88
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 118650143
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CID 70657816
CID 59202724
CID 59202724
CID 70657823
CID 70657823
(9S,10S,13S,14S)-10,13-dimethyl-3,17-dioxospiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile
CID 121360072
(9S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile
CID 70657812
(10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane
CID 143902502
(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 124912186
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene]-3'-one
CID 66920209
(5'S,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]
CID 11872550
(8S,9R,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 125027740
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028

Frequently Asked Questions

What is the IUPAC name of CID 118650146?
The IUPAC name of CID 118650146 (CID 118650146) is not available.
What is the SMILES notation for CID 118650146?
The canonical SMILES for CID 118650146 is C[C@]12C=C(C#N)C(=O)C3(CC=CC3)C1=CCC1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of CID 118650146?
The InChIKey is QRTZNBMHFDJMAR-NTSYBMOASA-N. The full InChI is InChI=1S/C26H31NO3/c1-23-15-17(16-27)22(28)25(9-3-4-10-25)21(23)6-5-18-19(23)7-11-24(2)20(18)8-12-26(24)29-13-14-30-26/h3-4,6,15,18-20H,5,7-14H2,1-2H3/t18?,19-,20-,23+,24-/m0/s1.
What are the key properties of CID 118650146?
CID 118650146 has a molecular weight of 405.54 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118650146 is sourced from PubChem (CID 118650146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).