2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene

C25H35NO2S — CID 123733947

IUPAC2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene
SMILESC=C1CCC2C3C4OC(C)(C)OC4C4Cc5nc(C)sc5CC4(C)C3CCC12C
InChIInChI=1S/C25H35NO2S/c1-13-7-8-15-20-16(9-10-24(13,15)5)25(6)12-19-18(26-14(2)29-19)11-17(25)21-22(20)28-23(3,4)27-21/h15-17,20-22H,1,7-12H2,2-6H3
InChIKeyXXANFEGVBSWDAN-UHFFFAOYSA-N
MW413.63 g/mol
LogP5.71
Rot. Bonds

About 2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene

2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene (PubChem CID 123733947) has the molecular formula C25H35NO2S and a molecular weight of 413.63 g/mol. Its IUPAC name is 2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene.

Molecular Properties

Compound Name2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene
PubChem CID123733947
Molecular FormulaC25H35NO2S
Molecular Weight413.63 g/mol
Exact Mass413.24
IUPAC Name2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene
SMILESC=C1CCC2C3C4OC(C)(C)OC4C4Cc5nc(C)sc5CC4(C)C3CCC12C
InChIInChI=1S/C25H35NO2S/c1-13-7-8-15-20-16(9-10-24(13,15)5)25(6)12-19-18(26-14(2)29-19)11-17(25)21-22(20)28-23(3,4)27-21/h15-17,20-22H,1,7-12H2,2-6H3
InChIKeyXXANFEGVBSWDAN-UHFFFAOYSA-N
XLogP5.71
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene with MolForge

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Related Compounds

(5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol
CID 159954124
(6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
CID 129044813
[6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol
CID 144726530
(1R,2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-one
CID 157184373
10,14-dimethyl-7,15-dimethylidenepentacyclo[9.7.0.02,4.05,10.014,18]octadecane
CID 123606397
(1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene
CID 155773263
acetic acid;(3S,6R,7R,10R,13S)-3-amino-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(3S,6R,7R,10R)-3-amino-10,17,17-trimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9S,12R,16S)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-amine;hydrochloride
CID 161132706
[(1R,2R,6R,7S,9R,12R,13S,16S,17E,20S)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate
CID 11144198
ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
CID 142576329
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,7-triol
CID 130227125
(3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
CID 159988918
methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate
CID 58700679

Frequently Asked Questions

What is the IUPAC name of 2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene?
The IUPAC name of 2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene (CID 123733947) is 2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene.
What is the SMILES notation for 2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene?
The canonical SMILES for 2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene is C=C1CCC2C3C4OC(C)(C)OC4C4Cc5nc(C)sc5CC4(C)C3CCC12C.
What is the InChIKey of 2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene?
The InChIKey is XXANFEGVBSWDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO2S/c1-13-7-8-15-20-16(9-10-24(13,15)5)25(6)12-19-18(26-14(2)29-19)11-17(25)21-22(20)28-23(3,4)27-21/h15-17,20-22H,1,7-12H2,2-6H3.
What are the key properties of 2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene?
2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene has a molecular weight of 413.63 g/mol, XLogP of 5.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene is sourced from PubChem (CID 123733947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).