O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate

C26H41NO4S — CID 46895992

IUPACO-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate
SMILESCOCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3O[C@]32[C@@H](C)OC(=S)N(C)C)C1
InChIInChI=1S/C26H41NO4S/c1-16(30-23(32)27(4)5)26-22(31-26)14-21-19-8-7-17-13-18(29-15-28-6)9-11-24(17,2)20(19)10-12-25(21,26)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18+,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKeyYKNKUCNKWFJUPK-ZVCXSNFOSA-N
MW463.68 g/mol
LogP4.94
Rot. Bonds5

About O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate

O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate (PubChem CID 46895992) has the molecular formula C26H41NO4S and a molecular weight of 463.68 g/mol. Its IUPAC name is O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate
PubChem CID46895992
Molecular FormulaC26H41NO4S
Molecular Weight463.68 g/mol
Exact Mass463.28
IUPAC NameO-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate
SMILESCOCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3O[C@]32[C@@H](C)OC(=S)N(C)C)C1
InChIInChI=1S/C26H41NO4S/c1-16(30-23(32)27(4)5)26-22(31-26)14-21-19-8-7-17-13-18(29-15-28-6)9-11-24(17,2)20(19)10-12-25(21,26)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18+,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKeyYKNKUCNKWFJUPK-ZVCXSNFOSA-N
XLogP4.94
TPSA43.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.68
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate with MolForge

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Related Compounds

[(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124900063
(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
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N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine
CID 15172384
(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 102049487
[6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 3529485
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 151591595
1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one
CID 11908481
(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxetane]
CID 130231281
(3S,10R,13S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 10047958
(3S,8S,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 162930706
(3R,8R,9S,10R,13S,14R,17R)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11872545

Frequently Asked Questions

What is the IUPAC name of O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate (CID 46895992) is O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate is COCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3O[C@]32[C@@H](C)OC(=S)N(C)C)C1.
What is the InChIKey of O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate?
The InChIKey is YKNKUCNKWFJUPK-ZVCXSNFOSA-N. The full InChI is InChI=1S/C26H41NO4S/c1-16(30-23(32)27(4)5)26-22(31-26)14-21-19-8-7-17-13-18(29-15-28-6)9-11-24(17,2)20(19)10-12-25(21,26)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18+,19-,20+,21+,22-,24+,25+,26-/m1/s1.
What are the key properties of O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate?
O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate has a molecular weight of 463.68 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 46895992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).