[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride

C28H46ClNO7 — CID 3087570

IUPAC[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@]3(C)[C@H](O)CCC(C)(C)[C@H]3[C@@H](OC(=O)CCN3CCCCC3)[C@@H](O)[C@]2(C)O1.Cl
InChIInChI=1S/C28H45NO7.ClH/c1-7-25(4)17-19(31)28(34)26(5)18(30)11-13-24(2,3)22(26)21(23(33)27(28,6)36-25)35-20(32)12-16-29-14-9-8-10-15-29;/h7,18,21-23,30,33-34H,1,8-17H2,2-6H3;1H/t18-,21-,22-,23-,25+,26-,27+,28-;/m1./s1
InChIKeyUEZQAUSANWRYHE-AIBXSHGGSA-N
MW544.13 g/mol
LogP2.80
Rot. Bonds5

About [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride

[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride (PubChem CID 3087570) has the molecular formula C28H46ClNO7 and a molecular weight of 544.13 g/mol. Its IUPAC name is [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride.

Molecular Properties

Compound Name[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride
PubChem CID3087570
Molecular FormulaC28H46ClNO7
Molecular Weight544.13 g/mol
Exact Mass543.30
IUPAC Name[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@]3(C)[C@H](O)CCC(C)(C)[C@H]3[C@@H](OC(=O)CCN3CCCCC3)[C@@H](O)[C@]2(C)O1.Cl
InChIInChI=1S/C28H45NO7.ClH/c1-7-25(4)17-19(31)28(34)26(5)18(30)11-13-24(2,3)22(26)21(23(33)27(28,6)36-25)35-20(32)12-16-29-14-9-8-10-15-29;/h7,18,21-23,30,33-34H,1,8-17H2,2-6H3;1H/t18-,21-,22-,23-,25+,26-,27+,28-;/m1./s1
InChIKeyUEZQAUSANWRYHE-AIBXSHGGSA-N
XLogP2.80
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.13
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 3-piperidin-1-ylpropanoate;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-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 3-piperidin-1-ylpropanoate;hydrochloride?
The IUPAC name of [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride (CID 3087570) is [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride.
What is the SMILES notation for [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride?
The canonical SMILES for [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@]3(C)[C@H](O)CCC(C)(C)[C@H]3[C@@H](OC(=O)CCN3CCCCC3)[C@@H](O)[C@]2(C)O1.Cl.
What is the InChIKey of [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride?
The InChIKey is UEZQAUSANWRYHE-AIBXSHGGSA-N. The full InChI is InChI=1S/C28H45NO7.ClH/c1-7-25(4)17-19(31)28(34)26(5)18(30)11-13-24(2,3)22(26)21(23(33)27(28,6)36-25)35-20(32)12-16-29-14-9-8-10-15-29;/h7,18,21-23,30,33-34H,1,8-17H2,2-6H3;1H/t18-,21-,22-,23-,25+,26-,27+,28-;/m1./s1.
What are the key properties of [(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride?
[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-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] 3-piperidin-1-ylpropanoate;hydrochloride has a molecular weight of 544.13 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 3-piperidin-1-ylpropanoate;hydrochloride is sourced from PubChem (CID 3087570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).