[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate

C35H49NO9 — CID 15618004

IUPAC[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)COC(=O)CN3CCC(c4ccccc4)CC3)[C@@]2(C)O1
InChIInChI=1S/C35H49NO9/c1-7-32(4)19-25(38)35(42)33(5)24(37)13-16-31(2,3)29(33)28(41)30(34(35,6)45-32)44-27(40)21-43-26(39)20-36-17-14-23(15-18-36)22-11-9-8-10-12-22/h7-12,23-24,28-30,37,41-42H,1,13-21H2,2-6H3/t24-,28-,29-,30-,32-,33-,34+,35-/m0/s1
InChIKeyZDRFGSPGOUHDCR-LOCAVCESSA-N
MW627.78 g/mol
LogP2.92
Rot. Bonds7

About [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate

[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate (PubChem CID 15618004) has the molecular formula C35H49NO9 and a molecular weight of 627.78 g/mol. Its IUPAC name is [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate.

Molecular Properties

Compound Name[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate
PubChem CID15618004
Molecular FormulaC35H49NO9
Molecular Weight627.78 g/mol
Exact Mass627.34
IUPAC Name[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)COC(=O)CN3CCC(c4ccccc4)CC3)[C@@]2(C)O1
InChIInChI=1S/C35H49NO9/c1-7-32(4)19-25(38)35(42)33(5)24(37)13-16-31(2,3)29(33)28(41)30(34(35,6)45-32)44-27(40)21-43-26(39)20-36-17-14-23(15-18-36)22-11-9-8-10-12-22/h7-12,23-24,28-30,37,41-42H,1,13-21H2,2-6H3/t24-,28-,29-,30-,32-,33-,34+,35-/m0/s1
InChIKeyZDRFGSPGOUHDCR-LOCAVCESSA-N
XLogP2.92
TPSA142.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.78
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate?
The IUPAC name of [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate (CID 15618004) is [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate.
What is the SMILES notation for [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate?
The canonical SMILES for [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate 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](O)[C@H](OC(=O)COC(=O)CN3CCC(c4ccccc4)CC3)[C@@]2(C)O1.
What is the InChIKey of [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate?
The InChIKey is ZDRFGSPGOUHDCR-LOCAVCESSA-N. The full InChI is InChI=1S/C35H49NO9/c1-7-32(4)19-25(38)35(42)33(5)24(37)13-16-31(2,3)29(33)28(41)30(34(35,6)45-32)44-27(40)21-43-26(39)20-36-17-14-23(15-18-36)22-11-9-8-10-12-22/h7-12,23-24,28-30,37,41-42H,1,13-21H2,2-6H3/t24-,28-,29-,30-,32-,33-,34+,35-/m0/s1.
What are the key properties of [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate?
[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate has a molecular weight of 627.78 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxy]-2-oxoethyl] 2-(4-phenylpiperidin-1-yl)acetate is sourced from PubChem (CID 15618004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).