[(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride

C33H48ClNO8 — CID 70383526

IUPAC[(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)C(=C[C@H](N4CCC(O)(c5ccccc5)CC4)[C@@]2(C)O1)C(C)(C)CC[C@@]3(O)OC(C)=O.Cl.O
InChIInChI=1S/C33H45NO7.ClH.H2O/c1-8-28(5)21-26(36)33(39)29(6)24(27(3,4)14-15-32(29,38)40-22(2)35)20-25(30(33,7)41-28)34-18-16-31(37,17-19-34)23-12-10-9-11-13-23;;/h8-13,20,25,37-39H,1,14-19,21H2,2-7H3;1H;1H2/t25-,28-,29+,30+,32+,33-;;/m0../s1
InChIKeyPXLSWHGLENJWTN-LVFXBCBMSA-N
MW622.20 g/mol
LogP3.38
Rot. Bonds4

About [(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride

[(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride (PubChem CID 70383526) has the molecular formula C33H48ClNO8 and a molecular weight of 622.20 g/mol. Its IUPAC name is [(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride.

Molecular Properties

Compound Name[(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride
PubChem CID70383526
Molecular FormulaC33H48ClNO8
Molecular Weight622.20 g/mol
Exact Mass621.31
IUPAC Name[(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)C(=C[C@H](N4CCC(O)(c5ccccc5)CC4)[C@@]2(C)O1)C(C)(C)CC[C@@]3(O)OC(C)=O.Cl.O
InChIInChI=1S/C33H45NO7.ClH.H2O/c1-8-28(5)21-26(36)33(39)29(6)24(27(3,4)14-15-32(29,38)40-22(2)35)20-25(30(33,7)41-28)34-18-16-31(37,17-19-34)23-12-10-9-11-13-23;;/h8-13,20,25,37-39H,1,14-19,21H2,2-7H3;1H;1H2/t25-,28-,29+,30+,32+,33-;;/m0../s1
InChIKeyPXLSWHGLENJWTN-LVFXBCBMSA-N
XLogP3.38
TPSA148.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.20
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride?
The IUPAC name of [(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride (CID 70383526) is [(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride.
What is the SMILES notation for [(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride?
The canonical SMILES for [(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride is C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)C(=C[C@H](N4CCC(O)(c5ccccc5)CC4)[C@@]2(C)O1)C(C)(C)CC[C@@]3(O)OC(C)=O.Cl.O.
What is the InChIKey of [(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride?
The InChIKey is PXLSWHGLENJWTN-LVFXBCBMSA-N. The full InChI is InChI=1S/C33H45NO7.ClH.H2O/c1-8-28(5)21-26(36)33(39)29(6)24(27(3,4)14-15-32(29,38)40-22(2)35)20-25(30(33,7)41-28)34-18-16-31(37,17-19-34)23-12-10-9-11-13-23;;/h8-13,20,25,37-39H,1,14-19,21H2,2-7H3;1H;1H2/t25-,28-,29+,30+,32+,33-;;/m0../s1.
What are the key properties of [(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride?
[(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride has a molecular weight of 622.20 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,10R,10aS,10bS)-3-ethenyl-10,10b-dihydroxy-5-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,8,9-tetrahydrobenzo[f]chromen-10-yl] acetate;hydrate;hydrochloride is sourced from PubChem (CID 70383526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).