[(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride

C25H42ClNO6 — CID 67580181

IUPAC[(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@@](C)(CC[C@H]3C(C)(C)C(OC(=O)CCN(C)C)CC(O)[C@@]32C)O1.Cl
InChIInChI=1S/C25H41NO6.ClH/c1-9-22(4)15-18(28)25(30)23(5,32-22)12-10-16-21(2,3)19(14-17(27)24(16,25)6)31-20(29)11-13-26(7)8;/h9,16-17,19,27,30H,1,10-15H2,2-8H3;1H/t16-,17?,19?,22-,23+,24+,25+;/m0./s1
InChIKeySBKOROVZDLQROP-JADJTCTISA-N
MW488.07 g/mol
LogP2.90
Rot. Bonds5

About [(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride

[(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride (PubChem CID 67580181) has the molecular formula C25H42ClNO6 and a molecular weight of 488.07 g/mol. Its IUPAC name is [(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride.

Molecular Properties

Compound Name[(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride
PubChem CID67580181
Molecular FormulaC25H42ClNO6
Molecular Weight488.07 g/mol
Exact Mass487.27
IUPAC Name[(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@@](C)(CC[C@H]3C(C)(C)C(OC(=O)CCN(C)C)CC(O)[C@@]32C)O1.Cl
InChIInChI=1S/C25H41NO6.ClH/c1-9-22(4)15-18(28)25(30)23(5,32-22)12-10-16-21(2,3)19(14-17(27)24(16,25)6)31-20(29)11-13-26(7)8;/h9,16-17,19,27,30H,1,10-15H2,2-8H3;1H/t16-,17?,19?,22-,23+,24+,25+;/m0./s1
InChIKeySBKOROVZDLQROP-JADJTCTISA-N
XLogP2.90
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.07
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride?
The IUPAC name of [(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride (CID 67580181) is [(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride.
What is the SMILES notation for [(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride?
The canonical SMILES for [(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@@](C)(CC[C@H]3C(C)(C)C(OC(=O)CCN(C)C)CC(O)[C@@]32C)O1.Cl.
What is the InChIKey of [(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride?
The InChIKey is SBKOROVZDLQROP-JADJTCTISA-N. The full InChI is InChI=1S/C25H41NO6.ClH/c1-9-22(4)15-18(28)25(30)23(5,32-22)12-10-16-21(2,3)19(14-17(27)24(16,25)6)31-20(29)11-13-26(7)8;/h9,16-17,19,27,30H,1,10-15H2,2-8H3;1H/t16-,17?,19?,22-,23+,24+,25+;/m0./s1.
What are the key properties of [(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride?
[(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride has a molecular weight of 488.07 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride is sourced from PubChem (CID 67580181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).