[2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride

C31H48ClNO10 — CID 11650295

IUPAC[2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride
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)COC(=O)CN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1.Cl
InChIInChI=1S/C31H47NO10.ClH/c1-8-28(5)16-21(35)31(38)29(6)20(34)12-13-27(3,4)25(29)24(26(40-19(2)33)30(31,7)42-28)41-23(37)18-39-22(36)17-32-14-10-9-11-15-32;/h8,20,24-26,34,38H,1,9-18H2,2-7H3;1H/t20-,24-,25-,26-,28-,29-,30+,31-;/m0./s1
InChIKeyIZDBILLOUBERBM-ZNTMSUAZSA-N
MW630.17 g/mol
LogP2.52
Rot. Bonds7

About [2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride

[2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride (PubChem CID 11650295) has the molecular formula C31H48ClNO10 and a molecular weight of 630.17 g/mol. Its IUPAC name is [2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride.

Molecular Properties

Compound Name[2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride
PubChem CID11650295
Molecular FormulaC31H48ClNO10
Molecular Weight630.17 g/mol
Exact Mass629.30
IUPAC Name[2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride
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)COC(=O)CN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1.Cl
InChIInChI=1S/C31H47NO10.ClH/c1-8-28(5)16-21(35)31(38)29(6)20(34)12-13-27(3,4)25(29)24(26(40-19(2)33)30(31,7)42-28)41-23(37)18-39-22(36)17-32-14-10-9-11-15-32;/h8,20,24-26,34,38H,1,9-18H2,2-7H3;1H/t20-,24-,25-,26-,28-,29-,30+,31-;/m0./s1
InChIKeyIZDBILLOUBERBM-ZNTMSUAZSA-N
XLogP2.52
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.17
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride?
The IUPAC name of [2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride (CID 11650295) is [2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride.
What is the SMILES notation for [2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride?
The canonical SMILES for [2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride 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)COC(=O)CN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1.Cl.
What is the InChIKey of [2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride?
The InChIKey is IZDBILLOUBERBM-ZNTMSUAZSA-N. The full InChI is InChI=1S/C31H47NO10.ClH/c1-8-28(5)16-21(35)31(38)29(6)20(34)12-13-27(3,4)25(29)24(26(40-19(2)33)30(31,7)42-28)41-23(37)18-39-22(36)17-32-14-10-9-11-15-32;/h8,20,24-26,34,38H,1,9-18H2,2-7H3;1H/t20-,24-,25-,26-,28-,29-,30+,31-;/m0./s1.
What are the key properties of [2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride?
[2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride has a molecular weight of 630.17 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(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]oxy]-2-oxoethyl] 2-piperidin-1-ylacetate;hydrochloride is sourced from PubChem (CID 11650295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).