[(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate

C28H39NO8 — CID 162922668

IUPAC[(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@@]2(O)[C@@]2(O)CC[C@@](O)([C@H](C)OC(=O)c3ccccn3)[C@H]12
InChIInChI=1S/C28H39NO8/c1-16(36-24(32)20-6-4-5-13-29-20)26(33)11-12-28(35)23(26)21(37-17(2)30)15-22-25(3)9-8-19(31)14-18(25)7-10-27(22,28)34/h4-6,13,16,18-19,21-23,31,33-35H,7-12,14-15H2,1-3H3/t16-,18-,19-,21+,22-,23-,25-,26+,27-,28+/m0/s1
InChIKeyAJEYBRIZNAXITC-HLGYPHQCSA-N
MW517.62 g/mol
LogP2.14
Rot. Bonds4

About [(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate

[(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate (PubChem CID 162922668) has the molecular formula C28H39NO8 and a molecular weight of 517.62 g/mol. Its IUPAC name is [(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate
PubChem CID162922668
Molecular FormulaC28H39NO8
Molecular Weight517.62 g/mol
Exact Mass517.27
IUPAC Name[(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@@]2(O)[C@@]2(O)CC[C@@](O)([C@H](C)OC(=O)c3ccccn3)[C@H]12
InChIInChI=1S/C28H39NO8/c1-16(36-24(32)20-6-4-5-13-29-20)26(33)11-12-28(35)23(26)21(37-17(2)30)15-22-25(3)9-8-19(31)14-18(25)7-10-27(22,28)34/h4-6,13,16,18-19,21-23,31,33-35H,7-12,14-15H2,1-3H3/t16-,18-,19-,21+,22-,23-,25-,26+,27-,28+/m0/s1
InChIKeyAJEYBRIZNAXITC-HLGYPHQCSA-N
XLogP2.14
TPSA146.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate?
The IUPAC name of [(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate (CID 162922668) is [(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate.
What is the SMILES notation for [(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate?
The canonical SMILES for [(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate is CC(=O)O[C@@H]1C[C@H]2[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@@]2(O)[C@@]2(O)CC[C@@](O)([C@H](C)OC(=O)c3ccccn3)[C@H]12.
What is the InChIKey of [(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate?
The InChIKey is AJEYBRIZNAXITC-HLGYPHQCSA-N. The full InChI is InChI=1S/C28H39NO8/c1-16(36-24(32)20-6-4-5-13-29-20)26(33)11-12-28(35)23(26)21(37-17(2)30)15-22-25(3)9-8-19(31)14-18(25)7-10-27(22,28)34/h4-6,13,16,18-19,21-23,31,33-35H,7-12,14-15H2,1-3H3/t16-,18-,19-,21+,22-,23-,25-,26+,27-,28+/m0/s1.
What are the key properties of [(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate?
[(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 2.14, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3S,5S,8S,9S,10S,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate is sourced from PubChem (CID 162922668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).