[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate

C36H43NO8 — CID 44575627

IUPAC[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1cccnc1)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
InChIInChI=1S/C36H43NO8/c1-23(44-31(40)25-10-7-19-37-22-25)34(41)17-18-36(43)33(34,3)29(45-30(39)12-11-24-8-5-4-6-9-24)21-28-32(2)15-14-27(38)20-26(32)13-16-35(28,36)42/h4-13,19,22-23,27-29,38,41-43H,14-18,20-21H2,1-3H3/b12-11+/t23-,27-,28+,29+,32-,33+,34+,35-,36+/m0/s1
InChIKeyCQLUYSHACKIUHL-LNRKSMJRSA-N
MW617.74 g/mol
LogP4.15
Rot. Bonds6

About [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate

[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate (PubChem CID 44575627) has the molecular formula C36H43NO8 and a molecular weight of 617.74 g/mol. Its IUPAC name is [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
PubChem CID44575627
Molecular FormulaC36H43NO8
Molecular Weight617.74 g/mol
Exact Mass617.30
IUPAC Name[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1cccnc1)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
InChIInChI=1S/C36H43NO8/c1-23(44-31(40)25-10-7-19-37-22-25)34(41)17-18-36(43)33(34,3)29(45-30(39)12-11-24-8-5-4-6-9-24)21-28-32(2)15-14-27(38)20-26(32)13-16-35(28,36)42/h4-13,19,22-23,27-29,38,41-43H,14-18,20-21H2,1-3H3/b12-11+/t23-,27-,28+,29+,32-,33+,34+,35-,36+/m0/s1
InChIKeyCQLUYSHACKIUHL-LNRKSMJRSA-N
XLogP4.15
TPSA146.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.74
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate?
The IUPAC name of [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate (CID 44575627) is [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate.
What is the SMILES notation for [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate?
The canonical SMILES for [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate is C[C@H](OC(=O)c1cccnc1)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O.
What is the InChIKey of [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate?
The InChIKey is CQLUYSHACKIUHL-LNRKSMJRSA-N. The full InChI is InChI=1S/C36H43NO8/c1-23(44-31(40)25-10-7-19-37-22-25)34(41)17-18-36(43)33(34,3)29(45-30(39)12-11-24-8-5-4-6-9-24)21-28-32(2)15-14-27(38)20-26(32)13-16-35(28,36)42/h4-13,19,22-23,27-29,38,41-43H,14-18,20-21H2,1-3H3/b12-11+/t23-,27-,28+,29+,32-,33+,34+,35-,36+/m0/s1.
What are the key properties of [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate?
[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate has a molecular weight of 617.74 g/mol, XLogP of 4.15, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate is sourced from PubChem (CID 44575627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).