[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride

C26H42ClNO8 — CID 3066775

IUPAC[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride
SMILESC=C[C@H]1O[C@@]2(C)[C@H](O)[C@H](OC(=O)CN3CCOCC3)[C@@H]3C(C)(C)CC[C@@H](O)[C@@]3(C)[C@]2(O)C(=O)C1C.Cl
InChIInChI=1S/C26H41NO8.ClH/c1-7-16-15(2)21(30)26(32)24(5)17(28)8-9-23(3,4)20(24)19(22(31)25(26,6)35-16)34-18(29)14-27-10-12-33-13-11-27;/h7,15-17,19-20,22,28,31-32H,1,8-14H2,2-6H3;1H/t15?,16-,17-,19-,20-,22-,24-,25+,26-;/m1./s1
InChIKeyARUKYXZVGDBLIW-REWHUKDOSA-N
MW532.07 g/mol
LogP1.11
Rot. Bonds4

About [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride

[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride (PubChem CID 3066775) has the molecular formula C26H42ClNO8 and a molecular weight of 532.07 g/mol. Its IUPAC name is [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride.

Molecular Properties

Compound Name[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride
PubChem CID3066775
Molecular FormulaC26H42ClNO8
Molecular Weight532.07 g/mol
Exact Mass531.26
IUPAC Name[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride
SMILESC=C[C@H]1O[C@@]2(C)[C@H](O)[C@H](OC(=O)CN3CCOCC3)[C@@H]3C(C)(C)CC[C@@H](O)[C@@]3(C)[C@]2(O)C(=O)C1C.Cl
InChIInChI=1S/C26H41NO8.ClH/c1-7-16-15(2)21(30)26(32)24(5)17(28)8-9-23(3,4)20(24)19(22(31)25(26,6)35-16)34-18(29)14-27-10-12-33-13-11-27;/h7,15-17,19-20,22,28,31-32H,1,8-14H2,2-6H3;1H/t15?,16-,17-,19-,20-,22-,24-,25+,26-;/m1./s1
InChIKeyARUKYXZVGDBLIW-REWHUKDOSA-N
XLogP1.11
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.07
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride?
The IUPAC name of [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride (CID 3066775) is [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride.
What is the SMILES notation for [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride?
The canonical SMILES for [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride is C=C[C@H]1O[C@@]2(C)[C@H](O)[C@H](OC(=O)CN3CCOCC3)[C@@H]3C(C)(C)CC[C@@H](O)[C@@]3(C)[C@]2(O)C(=O)C1C.Cl.
What is the InChIKey of [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride?
The InChIKey is ARUKYXZVGDBLIW-REWHUKDOSA-N. The full InChI is InChI=1S/C26H41NO8.ClH/c1-7-16-15(2)21(30)26(32)24(5)17(28)8-9-23(3,4)20(24)19(22(31)25(26,6)35-16)34-18(29)14-27-10-12-33-13-11-27;/h7,15-17,19-20,22,28,31-32H,1,8-14H2,2-6H3;1H/t15?,16-,17-,19-,20-,22-,24-,25+,26-;/m1./s1.
What are the key properties of [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride?
[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride has a molecular weight of 532.07 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate;hydrochloride is sourced from PubChem (CID 3066775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).