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

C24H39NO8S — CID 18606519

IUPAC[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(=O)CN(C)C)[C@@H](O)[C@H]1C(C)(C)CC[C@H](OS(=O)O)[C@@]12C
InChIInChI=1S/C24H39NO8S/c1-9-22(4)12-14(26)18-23(5)15(32-34(29)30)10-11-21(2,3)19(23)17(28)20(24(18,6)33-22)31-16(27)13-25(7)8/h9,15,17-20,28H,1,10-13H2,2-8H3,(H,29,30)/t15-,17-,18+,19-,20-,22-,23+,24-/m0/s1
InChIKeyKAPPKIBZVJNIOI-JBETYUFASA-N
MW501.64 g/mol
LogP2.11
Rot. Bonds6

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

[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate (PubChem CID 18606519) has the molecular formula C24H39NO8S and a molecular weight of 501.64 g/mol. Its IUPAC name is [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate
PubChem CID18606519
Molecular FormulaC24H39NO8S
Molecular Weight501.64 g/mol
Exact Mass501.24
IUPAC Name[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(=O)CN(C)C)[C@@H](O)[C@H]1C(C)(C)CC[C@H](OS(=O)O)[C@@]12C
InChIInChI=1S/C24H39NO8S/c1-9-22(4)12-14(26)18-23(5)15(32-34(29)30)10-11-21(2,3)19(23)17(28)20(24(18,6)33-22)31-16(27)13-25(7)8/h9,15,17-20,28H,1,10-13H2,2-8H3,(H,29,30)/t15-,17-,18+,19-,20-,22-,23+,24-/m0/s1
InChIKeyKAPPKIBZVJNIOI-JBETYUFASA-N
XLogP2.11
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate?
The IUPAC name of [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate (CID 18606519) is [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate is C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(=O)CN(C)C)[C@@H](O)[C@H]1C(C)(C)CC[C@H](OS(=O)O)[C@@]12C.
What is the InChIKey of [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate?
The InChIKey is KAPPKIBZVJNIOI-JBETYUFASA-N. The full InChI is InChI=1S/C24H39NO8S/c1-9-22(4)12-14(26)18-23(5)15(32-34(29)30)10-11-21(2,3)19(23)17(28)20(24(18,6)33-22)31-16(27)13-25(7)8/h9,15,17-20,28H,1,10-13H2,2-8H3,(H,29,30)/t15-,17-,18+,19-,20-,22-,23+,24-/m0/s1.
What are the key properties of [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate?
[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate has a molecular weight of 501.64 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 18606519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).