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

C29H45NO8 — CID 14032682

IUPAC[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate
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)CN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C29H45NO8/c1-8-26(5)16-20(33)29(35)27(6)19(32)12-13-25(3,4)23(27)22(24(36-18(2)31)28(29,7)38-26)37-21(34)17-30-14-10-9-11-15-30/h8,19,22-24,32,35H,1,9-17H2,2-7H3/t19-,22-,23-,24-,26-,27-,28+,29-/m0/s1
InChIKeySMKFOOQOQVAVIS-ZQVYKFDISA-N
MW535.68 g/mol
LogP2.56
Rot. Bonds5

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

[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate (PubChem CID 14032682) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate.

Molecular Properties

Compound Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate
PubChem CID14032682
Molecular FormulaC29H45NO8
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate
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)CN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C29H45NO8/c1-8-26(5)16-20(33)29(35)27(6)19(32)12-13-25(3,4)23(27)22(24(36-18(2)31)28(29,7)38-26)37-21(34)17-30-14-10-9-11-15-30/h8,19,22-24,32,35H,1,9-17H2,2-7H3/t19-,22-,23-,24-,26-,27-,28+,29-/m0/s1
InChIKeySMKFOOQOQVAVIS-ZQVYKFDISA-N
XLogP2.56
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 52.56
H-Bond Donors ≤ 52
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)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 444028
CID 444028
CID 6604888
CID 6604888
CID 444029
CID 444029
CID 10554961
CID 10554961
CID 10602105
CID 10602105
CID 10649691
CID 10649691
CID 10769003
CID 10769003
CID 3064747
CID 3064747
CID 130749
CID 130749
CID 3066775
CID 3066775
CID 3087557
CID 3087557
CID 3087570
CID 3087570

Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate?
The IUPAC name of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate (CID 14032682) is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate.
What is the SMILES notation for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate?
The canonical SMILES for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate 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)CN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1.
What is the InChIKey of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate?
The InChIKey is SMKFOOQOQVAVIS-ZQVYKFDISA-N. The full InChI is InChI=1S/C29H45NO8/c1-8-26(5)16-20(33)29(35)27(6)19(32)12-13-25(3,4)23(27)22(24(36-18(2)31)28(29,7)38-26)37-21(34)17-30-14-10-9-11-15-30/h8,19,22-24,32,35H,1,9-17H2,2-7H3/t19-,22-,23-,24-,26-,27-,28+,29-/m0/s1.
What are the key properties of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate?
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate has a molecular weight of 535.68 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 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)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-piperidin-1-ylacetate is sourced from PubChem (CID 14032682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).