[(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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride

C29H50Cl2N2O7 — CID 3087557

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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride
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)CCCN3CCN(C)CC3)[C@@H](O)[C@]2(C)O1.Cl.Cl
InChIInChI=1S/C29H48N2O7.2ClH/c1-8-26(4)18-20(33)29(36)27(5)19(32)11-12-25(2,3)23(27)22(24(35)28(29,6)38-26)37-21(34)10-9-13-31-16-14-30(7)15-17-31;;/h8,19,22-24,32,35-36H,1,9-18H2,2-7H3;2*1H/t19-,22-,23-,24-,26+,27-,28+,29-;;/m1../s1
InChIKeySCBIBQHEDBGEGH-YBHQIWACSA-N
MW609.63 g/mol
LogP2.37
Rot. Bonds6

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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride

[(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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride (PubChem CID 3087557) has the molecular formula C29H50Cl2N2O7 and a molecular weight of 609.63 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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride.

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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride
PubChem CID3087557
Molecular FormulaC29H50Cl2N2O7
Molecular Weight609.63 g/mol
Exact Mass608.30
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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride
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)CCCN3CCN(C)CC3)[C@@H](O)[C@]2(C)O1.Cl.Cl
InChIInChI=1S/C29H48N2O7.2ClH/c1-8-26(4)18-20(33)29(36)27(5)19(32)11-12-25(2,3)23(27)22(24(35)28(29,6)38-26)37-21(34)10-9-13-31-16-14-30(7)15-17-31;;/h8,19,22-24,32,35-36H,1,9-18H2,2-7H3;2*1H/t19-,22-,23-,24-,26+,27-,28+,29-;;/m1../s1
InChIKeySCBIBQHEDBGEGH-YBHQIWACSA-N
XLogP2.37
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.63
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride 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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride?
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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride (CID 3087557) 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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride.
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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride?
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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride 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)CCCN3CCN(C)CC3)[C@@H](O)[C@]2(C)O1.Cl.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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride?
The InChIKey is SCBIBQHEDBGEGH-YBHQIWACSA-N. The full InChI is InChI=1S/C29H48N2O7.2ClH/c1-8-26(4)18-20(33)29(36)27(5)19(32)11-12-25(2,3)23(27)22(24(35)28(29,6)38-26)37-21(34)10-9-13-31-16-14-30(7)15-17-31;;/h8,19,22-24,32,35-36H,1,9-18H2,2-7H3;2*1H/t19-,22-,23-,24-,26+,27-,28+,29-;;/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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride?
[(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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride has a molecular weight of 609.63 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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] 4-(4-methylpiperazin-1-yl)butanoate;dihydrochloride is sourced from PubChem (CID 3087557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).