[(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

C26H42ClNO8 — CID 45260335

IUPAC[(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
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(OC(=O)CN4CCOCC4)C(O)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl
InChIInChI=1S/C26H41NO8.ClH/c1-7-23(4)14-17(29)26(32)24(5)16(28)8-9-22(2,3)20(24)19(21(31)25(26,6)35-23)34-18(30)15-27-10-12-33-13-11-27;/h7,16,19-21,28,31-32H,1,8-15H2,2-6H3;1H/t16-,19?,20?,21?,23-,24?,25+,26-;/m0./s1
InChIKeyYFURPKMGPOSEHF-YTSDUZRMSA-N
MW532.07 g/mol
LogP1.25
Rot. Bonds4

About [(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

[(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 (PubChem CID 45260335) has the molecular formula C26H42ClNO8 and a molecular weight of 532.07 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID45260335
Molecular FormulaC26H42ClNO8
Molecular Weight532.07 g/mol
Exact Mass531.26
IUPAC Name[(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
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(OC(=O)CN4CCOCC4)C(O)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl
InChIInChI=1S/C26H41NO8.ClH/c1-7-23(4)14-17(29)26(32)24(5)16(28)8-9-22(2,3)20(24)19(21(31)25(26,6)35-23)34-18(30)15-27-10-12-33-13-11-27;/h7,16,19-21,28,31-32H,1,8-15H2,2-6H3;1H/t16-,19?,20?,21?,23-,24?,25+,26-;/m0./s1
InChIKeyYFURPKMGPOSEHF-YTSDUZRMSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(OC(=O)CN4CCOCC4)C(O)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl.
What is the InChIKey of [(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?
The InChIKey is YFURPKMGPOSEHF-YTSDUZRMSA-N. The full InChI is InChI=1S/C26H41NO8.ClH/c1-7-23(4)14-17(29)26(32)24(5)16(28)8-9-22(2,3)20(24)19(21(31)25(26,6)35-23)34-18(30)15-27-10-12-33-13-11-27;/h7,16,19-21,28,31-32H,1,8-15H2,2-6H3;1H/t16-,19?,20?,21?,23-,24?,25+,26-;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 532.07 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 45260335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).