[3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate

C36H48O8 — CID 10675219

IUPAC[3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)OC[C@]1(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@H]1CC(O)C1=CC(=O)OC1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C36H48O8/c1-23(37)42-22-36(41)19-15-28-34(4)17-9-16-33(2,3)27(34)14-18-35(28,5)29(36)21-26(38)25-20-31(40)44-32(25)43-30(39)13-12-24-10-7-6-8-11-24/h6-8,10-13,20,26-29,32,38,41H,9,14-19,21-22H2,1-5H3/b13-12+/t26?,27-,28+,29+,32?,34-,35+,36+/m0/s1
InChIKeyIMXZIJOCFAKDPZ-LAQTYACCSA-N
MW608.77 g/mol
LogP5.76
Rot. Bonds8

About [3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate

[3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 10675219) has the molecular formula C36H48O8 and a molecular weight of 608.77 g/mol. Its IUPAC name is [3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID10675219
Molecular FormulaC36H48O8
Molecular Weight608.77 g/mol
Exact Mass608.33
IUPAC Name[3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)OC[C@]1(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@H]1CC(O)C1=CC(=O)OC1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C36H48O8/c1-23(37)42-22-36(41)19-15-28-34(4)17-9-16-33(2,3)27(34)14-18-35(28,5)29(36)21-26(38)25-20-31(40)44-32(25)43-30(39)13-12-24-10-7-6-8-11-24/h6-8,10-13,20,26-29,32,38,41H,9,14-19,21-22H2,1-5H3/b13-12+/t26?,27-,28+,29+,32?,34-,35+,36+/m0/s1
InChIKeyIMXZIJOCFAKDPZ-LAQTYACCSA-N
XLogP5.76
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate (CID 10675219) is [3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate is CC(=O)OC[C@]1(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@H]1CC(O)C1=CC(=O)OC1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is IMXZIJOCFAKDPZ-LAQTYACCSA-N. The full InChI is InChI=1S/C36H48O8/c1-23(37)42-22-36(41)19-15-28-34(4)17-9-16-33(2,3)27(34)14-18-35(28,5)29(36)21-26(38)25-20-31(40)44-32(25)43-30(39)13-12-24-10-7-6-8-11-24/h6-8,10-13,20,26-29,32,38,41H,9,14-19,21-22H2,1-5H3/b13-12+/t26?,27-,28+,29+,32?,34-,35+,36+/m0/s1.
What are the key properties of [3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate?
[3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 608.77 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(1R,2S,4aR,4bS,8aS,10aR)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 10675219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).