[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-piperidin-1-ylacetate

C29H45NO9 — CID 15618002

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-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](O)[C@H](OC(=O)COC(=O)CN3CCCCC3)[C@@]2(C)O1
InChIInChI=1S/C29H45NO9/c1-7-26(4)15-19(32)29(36)27(5)18(31)11-12-25(2,3)23(27)22(35)24(28(29,6)39-26)38-21(34)17-37-20(33)16-30-13-9-8-10-14-30/h7,18,22-24,31,35-36H,1,8-17H2,2-6H3/t18-,22-,23-,24-,26-,27-,28+,29-/m0/s1
InChIKeyUPKXNYBCGUCMTH-UECVDYMYSA-N
MW551.68 g/mol
LogP1.53
Rot. Bonds6

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-piperidin-1-ylacetate

[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-piperidin-1-ylacetate (PubChem CID 15618002) has the molecular formula C29H45NO9 and a molecular weight of 551.68 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-piperidin-1-ylacetate.

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-piperidin-1-ylacetate
PubChem CID15618002
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
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-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](O)[C@H](OC(=O)COC(=O)CN3CCCCC3)[C@@]2(C)O1
InChIInChI=1S/C29H45NO9/c1-7-26(4)15-19(32)29(36)27(5)18(31)11-12-25(2,3)23(27)22(35)24(28(29,6)39-26)38-21(34)17-37-20(33)16-30-13-9-8-10-14-30/h7,18,22-24,31,35-36H,1,8-17H2,2-6H3/t18-,22-,23-,24-,26-,27-,28+,29-/m0/s1
InChIKeyUPKXNYBCGUCMTH-UECVDYMYSA-N
XLogP1.53
TPSA142.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 51.53
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-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

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-piperidin-1-ylacetate?
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-piperidin-1-ylacetate (CID 15618002) 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-piperidin-1-ylacetate.
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-piperidin-1-ylacetate?
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-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](O)[C@H](OC(=O)COC(=O)CN3CCCCC3)[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-piperidin-1-ylacetate?
The InChIKey is UPKXNYBCGUCMTH-UECVDYMYSA-N. The full InChI is InChI=1S/C29H45NO9/c1-7-26(4)15-19(32)29(36)27(5)18(31)11-12-25(2,3)23(27)22(35)24(28(29,6)39-26)38-21(34)17-37-20(33)16-30-13-9-8-10-14-30/h7,18,22-24,31,35-36H,1,8-17H2,2-6H3/t18-,22-,23-,24-,26-,27-,28+,29-/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-piperidin-1-ylacetate?
[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-piperidin-1-ylacetate has a molecular weight of 551.68 g/mol, XLogP of 1.53, 6 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-piperidin-1-ylacetate is sourced from PubChem (CID 15618002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).