[(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

C28H46ClNO8 — CID 45260328

IUPAC[(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
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(O)C(OC(=O)C(C)(C)N4CCOCC4)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl
InChIInChI=1S/C28H45NO8.ClH/c1-9-25(6)16-18(31)28(34)26(7)17(30)10-11-23(2,3)20(26)19(32)21(27(28,8)37-25)36-22(33)24(4,5)29-12-14-35-15-13-29;/h9,17,19-21,30,32,34H,1,10-16H2,2-8H3;1H/t17-,19?,20?,21?,25-,26?,27+,28-;/m0./s1
InChIKeyGZVXPHBNKMMYRV-ZJLPLUOVSA-N
MW560.13 g/mol
LogP2.03
Rot. Bonds4

About [(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

[(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 (PubChem CID 45260328) has the molecular formula C28H46ClNO8 and a molecular weight of 560.13 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID45260328
Molecular FormulaC28H46ClNO8
Molecular Weight560.13 g/mol
Exact Mass559.29
IUPAC Name[(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
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(O)C(OC(=O)C(C)(C)N4CCOCC4)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl
InChIInChI=1S/C28H45NO8.ClH/c1-9-25(6)16-18(31)28(34)26(7)17(30)10-11-23(2,3)20(26)19(32)21(27(28,8)37-25)36-22(33)24(4,5)29-12-14-35-15-13-29;/h9,17,19-21,30,32,34H,1,10-16H2,2-8H3;1H/t17-,19?,20?,21?,25-,26?,27+,28-;/m0./s1
InChIKeyGZVXPHBNKMMYRV-ZJLPLUOVSA-N
XLogP2.03
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.13
LogP ≤ 52.03
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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(O)C(OC(=O)C(C)(C)N4CCOCC4)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl.
What is the InChIKey of [(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?
The InChIKey is GZVXPHBNKMMYRV-ZJLPLUOVSA-N. The full InChI is InChI=1S/C28H45NO8.ClH/c1-9-25(6)16-18(31)28(34)26(7)17(30)10-11-23(2,3)20(26)19(32)21(27(28,8)37-25)36-22(33)24(4,5)29-12-14-35-15-13-29;/h9,17,19-21,30,32,34H,1,10-16H2,2-8H3;1H/t17-,19?,20?,21?,25-,26?,27+,28-;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 560.13 g/mol, XLogP of 2.03, 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-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 is sourced from PubChem (CID 45260328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).