[(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] 4-piperidin-1-ylbutanoate;hydrochloride

C29H48ClNO7 — CID 45260349

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] 4-piperidin-1-ylbutanoate;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(OC(=O)CCCN4CCCCC4)C(O)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl
InChIInChI=1S/C29H47NO7.ClH/c1-7-26(4)18-20(32)29(35)27(5)19(31)13-14-25(2,3)23(27)22(24(34)28(29,6)37-26)36-21(33)12-11-17-30-15-9-8-10-16-30;/h7,19,22-24,31,34-35H,1,8-18H2,2-6H3;1H/t19-,22?,23?,24?,26-,27?,28+,29-;/m0./s1
InChIKeyRAKRFNVEICJVHI-LMYXGNDUSA-N
MW558.16 g/mol
LogP3.19
Rot. Bonds6

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] 4-piperidin-1-ylbutanoate;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] 4-piperidin-1-ylbutanoate;hydrochloride (PubChem CID 45260349) has the molecular formula C29H48ClNO7 and a molecular weight of 558.16 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] 4-piperidin-1-ylbutanoate;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] 4-piperidin-1-ylbutanoate;hydrochloride
PubChem CID45260349
Molecular FormulaC29H48ClNO7
Molecular Weight558.16 g/mol
Exact Mass557.31
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] 4-piperidin-1-ylbutanoate;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(OC(=O)CCCN4CCCCC4)C(O)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl
InChIInChI=1S/C29H47NO7.ClH/c1-7-26(4)18-20(32)29(35)27(5)19(31)13-14-25(2,3)23(27)22(24(34)28(29,6)37-26)36-21(33)12-11-17-30-15-9-8-10-16-30;/h7,19,22-24,31,34-35H,1,8-18H2,2-6H3;1H/t19-,22?,23?,24?,26-,27?,28+,29-;/m0./s1
InChIKeyRAKRFNVEICJVHI-LMYXGNDUSA-N
XLogP3.19
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.16
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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] 4-piperidin-1-ylbutanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 4-piperidin-1-ylbutanoate;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] 4-piperidin-1-ylbutanoate;hydrochloride (CID 45260349) 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] 4-piperidin-1-ylbutanoate;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] 4-piperidin-1-ylbutanoate;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] 4-piperidin-1-ylbutanoate;hydrochloride is C=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(OC(=O)CCCN4CCCCC4)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] 4-piperidin-1-ylbutanoate;hydrochloride?
The InChIKey is RAKRFNVEICJVHI-LMYXGNDUSA-N. The full InChI is InChI=1S/C29H47NO7.ClH/c1-7-26(4)18-20(32)29(35)27(5)19(31)13-14-25(2,3)23(27)22(24(34)28(29,6)37-26)36-21(33)12-11-17-30-15-9-8-10-16-30;/h7,19,22-24,31,34-35H,1,8-18H2,2-6H3;1H/t19-,22?,23?,24?,26-,27?,28+,29-;/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] 4-piperidin-1-ylbutanoate;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] 4-piperidin-1-ylbutanoate;hydrochloride has a molecular weight of 558.16 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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] 4-piperidin-1-ylbutanoate;hydrochloride is sourced from PubChem (CID 45260349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).