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

C30H48N2O8 — CID 10554961

IUPAC[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-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](OC(=O)NCCN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C30H48N2O8/c1-8-27(5)18-21(35)30(37)28(6)20(34)12-13-26(3,4)23(28)22(24(38-19(2)33)29(30,7)40-27)39-25(36)31-14-17-32-15-10-9-11-16-32/h8,20,22-24,34,37H,1,9-18H2,2-7H3,(H,31,36)/t20-,22-,23-,24-,27-,28-,29+,30-/m0/s1
InChIKeySUPYJIZPADRWLK-WYEYVKMPSA-N
MW564.72 g/mol
LogP2.74
Rot. Bonds6

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

[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate (PubChem CID 10554961) has the molecular formula C30H48N2O8 and a molecular weight of 564.72 g/mol. Its IUPAC name is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate.

Molecular Properties

Compound Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
PubChem CID10554961
Molecular FormulaC30H48N2O8
Molecular Weight564.72 g/mol
Exact Mass564.34
IUPAC Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-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](OC(=O)NCCN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C30H48N2O8/c1-8-27(5)18-21(35)30(37)28(6)20(34)12-13-26(3,4)23(28)22(24(38-19(2)33)29(30,7)40-27)39-25(36)31-14-17-32-15-10-9-11-16-32/h8,20,22-24,34,37H,1,9-18H2,2-7H3,(H,31,36)/t20-,22-,23-,24-,27-,28-,29+,30-/m0/s1
InChIKeySUPYJIZPADRWLK-WYEYVKMPSA-N
XLogP2.74
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.72
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate 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-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate?
The IUPAC name of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate (CID 10554961) is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate.
What is the SMILES notation for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate?
The canonical SMILES for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-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](OC(=O)NCCN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1.
What is the InChIKey of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate?
The InChIKey is SUPYJIZPADRWLK-WYEYVKMPSA-N. The full InChI is InChI=1S/C30H48N2O8/c1-8-27(5)18-21(35)30(37)28(6)20(34)12-13-26(3,4)23(28)22(24(38-19(2)33)29(30,7)40-27)39-25(36)31-14-17-32-15-10-9-11-16-32/h8,20,22-24,34,37H,1,9-18H2,2-7H3,(H,31,36)/t20-,22-,23-,24-,27-,28-,29+,30-/m0/s1.
What are the key properties of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate?
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate has a molecular weight of 564.72 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-piperidin-1-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate is sourced from PubChem (CID 10554961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).