[(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride

C29H44ClNO8 — CID 70436904

IUPAC[(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;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)CNCc3ccccc3)[C@H](O)[C@@]2(C)O1.Cl.O
InChIInChI=1S/C29H41NO7.ClH.H2O/c1-7-26(4)15-20(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)17-30-16-18-11-9-8-10-12-18;;/h7-12,19,22-24,30-31,34-35H,1,13-17H2,2-6H3;1H;1H2/t19-,22-,23-,24-,26-,27-,28+,29-;;/m0../s1
InChIKeyXILBBZNNUUQJIZ-BAPSXVLWSA-N
MW570.12 g/mol
LogP1.89
Rot. Bonds6

About [(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride

[(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride (PubChem CID 70436904) has the molecular formula C29H44ClNO8 and a molecular weight of 570.12 g/mol. Its IUPAC name is [(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride.

Molecular Properties

Compound Name[(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride
PubChem CID70436904
Molecular FormulaC29H44ClNO8
Molecular Weight570.12 g/mol
Exact Mass569.28
IUPAC Name[(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;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)CNCc3ccccc3)[C@H](O)[C@@]2(C)O1.Cl.O
InChIInChI=1S/C29H41NO7.ClH.H2O/c1-7-26(4)15-20(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)17-30-16-18-11-9-8-10-12-18;;/h7-12,19,22-24,30-31,34-35H,1,13-17H2,2-6H3;1H;1H2/t19-,22-,23-,24-,26-,27-,28+,29-;;/m0../s1
InChIKeyXILBBZNNUUQJIZ-BAPSXVLWSA-N
XLogP1.89
TPSA156.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.12
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride?
The IUPAC name of [(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride (CID 70436904) is [(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride.
What is the SMILES notation for [(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride?
The canonical SMILES for [(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;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)CNCc3ccccc3)[C@H](O)[C@@]2(C)O1.Cl.O.
What is the InChIKey of [(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride?
The InChIKey is XILBBZNNUUQJIZ-BAPSXVLWSA-N. The full InChI is InChI=1S/C29H41NO7.ClH.H2O/c1-7-26(4)15-20(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)17-30-16-18-11-9-8-10-12-18;;/h7-12,19,22-24,30-31,34-35H,1,13-17H2,2-6H3;1H;1H2/t19-,22-,23-,24-,26-,27-,28+,29-;;/m0../s1.
What are the key properties of [(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride?
[(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride has a molecular weight of 570.12 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,6S,6aS,10S,10aR,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] 2-(benzylamino)acetate;hydrate;hydrochloride is sourced from PubChem (CID 70436904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).