[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate

C38H54O12 — CID 132520078

IUPAC[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate
SMILESC[C@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)C[C@]3(O)[C@H](O)C[C@]12O
InChIInChI=1S/C38H54O12/c1-22-32(43)26(40)18-31(48-22)49-25-14-15-33(3)27-19-29(50-30(42)13-9-8-12-24-10-6-5-7-11-24)34(4)35(44,23(2)39)16-17-38(34,47)36(27,45)21-28(41)37(33,46)20-25/h5-13,22-23,25-29,31-32,39-41,43-47H,14-21H2,1-4H3/b12-8+,13-9+/t22-,23+,25+,26+,27-,28-,29-,31+,32-,33-,34-,35-,36+,37+,38-/m1/s1
InChIKeyVBJYPODWEIUDRV-BYWRGJENSA-N
MW702.84 g/mol
LogP1.49
Rot. Bonds7

About [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate

[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate (PubChem CID 132520078) has the molecular formula C38H54O12 and a molecular weight of 702.84 g/mol. Its IUPAC name is [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Name[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate
PubChem CID132520078
Molecular FormulaC38H54O12
Molecular Weight702.84 g/mol
Exact Mass702.36
IUPAC Name[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate
SMILESC[C@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)C[C@]3(O)[C@H](O)C[C@]12O
InChIInChI=1S/C38H54O12/c1-22-32(43)26(40)18-31(48-22)49-25-14-15-33(3)27-19-29(50-30(42)13-9-8-12-24-10-6-5-7-11-24)34(4)35(44,23(2)39)16-17-38(34,47)36(27,45)21-28(41)37(33,46)20-25/h5-13,22-23,25-29,31-32,39-41,43-47H,14-21H2,1-4H3/b12-8+,13-9+/t22-,23+,25+,26+,27-,28-,29-,31+,32-,33-,34-,35-,36+,37+,38-/m1/s1
InChIKeyVBJYPODWEIUDRV-BYWRGJENSA-N
XLogP1.49
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 51.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate?
The IUPAC name of [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate (CID 132520078) is [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate?
The canonical SMILES for [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate is C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)C[C@]3(O)[C@H](O)C[C@]12O.
What is the InChIKey of [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate?
The InChIKey is VBJYPODWEIUDRV-BYWRGJENSA-N. The full InChI is InChI=1S/C38H54O12/c1-22-32(43)26(40)18-31(48-22)49-25-14-15-33(3)27-19-29(50-30(42)13-9-8-12-24-10-6-5-7-11-24)34(4)35(44,23(2)39)16-17-38(34,47)36(27,45)21-28(41)37(33,46)20-25/h5-13,22-23,25-29,31-32,39-41,43-47H,14-21H2,1-4H3/b12-8+,13-9+/t22-,23+,25+,26+,27-,28-,29-,31+,32-,33-,34-,35-,36+,37+,38-/m1/s1.
What are the key properties of [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate?
[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate has a molecular weight of 702.84 g/mol, XLogP of 1.49, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 132520078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).