[(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid

C24H41NO8S — CID 70472009

IUPAC[(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid
SMILESC=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)C(OC(=O)CN(C)C)CCC(C)(C)[C@@H]3[C@H](O)C[C@@]2(C)O1.O=S(O)O
InChIInChI=1S/C24H39NO5.H2O3S/c1-9-22(4)12-15(26)20-23(5,30-22)13-16(27)19-21(2,3)11-10-17(24(19,20)6)29-18(28)14-25(7)8;1-4(2)3/h9,16-17,19-20,27H,1,10-14H2,2-8H3;(H2,1,2,3)/t16-,17?,19+,20+,22+,23-,24+;/m1./s1
InChIKeyLRVWJAWWFNYWEN-RMJIOSGLSA-N
MW503.66 g/mol
LogP2.66
Rot. Bonds4

About [(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid

[(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid (PubChem CID 70472009) has the molecular formula C24H41NO8S and a molecular weight of 503.66 g/mol. Its IUPAC name is [(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid.

Molecular Properties

Compound Name[(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid
PubChem CID70472009
Molecular FormulaC24H41NO8S
Molecular Weight503.66 g/mol
Exact Mass503.26
IUPAC Name[(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid
SMILESC=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)C(OC(=O)CN(C)C)CCC(C)(C)[C@@H]3[C@H](O)C[C@@]2(C)O1.O=S(O)O
InChIInChI=1S/C24H39NO5.H2O3S/c1-9-22(4)12-15(26)20-23(5,30-22)13-16(27)19-21(2,3)11-10-17(24(19,20)6)29-18(28)14-25(7)8;1-4(2)3/h9,16-17,19-20,27H,1,10-14H2,2-8H3;(H2,1,2,3)/t16-,17?,19+,20+,22+,23-,24+;/m1./s1
InChIKeyLRVWJAWWFNYWEN-RMJIOSGLSA-N
XLogP2.66
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.66
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid with MolForge

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Related Compounds

Tocris-1603
CID 6604888
N,N-Dimethyl-beta-alanine (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho(2,1-b)pyran-6-yl ester
CID 444029
4-Morpholineacetic acid, 3-ethenyldodecahydro-1-oxo-3,4a,7,7,10a-pentamethyl-6,10,10b-trihydroxy-1H-naphtho(2,1-b)pyran-5-yl ester, hydrochloride, (3R-(3-alpha,4a-beta,5-beta,6-beta,6a-alpha,10-alpha,10a-beta,10b-beta))-
CID 3064747
6-((Piperidino)acetoxy)-7-desacetylforskolin
CID 130749
4-Morpholineacetic acid, 3-ethenyldodecahydro-1-oxo-1,4a,7,7,10a-pentamethyl-5,10,10b-trihydroxy-1H-naphtho(2,1-b)pyran-6-yl ester, hydrochloride, hydrate (2:2:1), (3R-(3-alpha,4a-beta,5-beta,6-beta,6a-alpha,10-alpha,10a-beta,10b-alpha))-
CID 3066775
[(3R,4aR,10S,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 2-[cyclohexyl(methyl)amino]acetate
CID 44298464
[(3R,4aR,10S,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 2-(3-methylpiperidin-1-yl)acetate;hydrochloride
CID 45260250
[(3R,4aR,10S,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 45260276
[(3R,4aR,10S,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 2-methyl-2-morpholin-4-ylpropanoate;hydrochloride
CID 45260328
[(3R,4aR,10S,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-(azepan-1-yl)acetate;hydrochloride
CID 45260334
[(3R,4aR,10S,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride
CID 45260335
[(3R,4aR,10S,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 45260346

Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid?
The IUPAC name of [(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid (CID 70472009) is [(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid.
What is the SMILES notation for [(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid?
The canonical SMILES for [(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid is C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)C(OC(=O)CN(C)C)CCC(C)(C)[C@@H]3[C@H](O)C[C@@]2(C)O1.O=S(O)O.
What is the InChIKey of [(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid?
The InChIKey is LRVWJAWWFNYWEN-RMJIOSGLSA-N. The full InChI is InChI=1S/C24H39NO5.H2O3S/c1-9-22(4)12-15(26)20-23(5,30-22)13-16(27)19-21(2,3)11-10-17(24(19,20)6)29-18(28)14-25(7)8;1-4(2)3/h9,16-17,19-20,27H,1,10-14H2,2-8H3;(H2,1,2,3)/t16-,17?,19+,20+,22+,23-,24+;/m1./s1.
What are the key properties of [(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid?
[(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid has a molecular weight of 503.66 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid is sourced from PubChem (CID 70472009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).