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

C28H37NO8 — CID 162933806

IUPAC[(1S)-1-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-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)CC3=CC[C@@]2(O)[C@@]2(O)CC[C@@](O)([C@H](C)OC(=O)c3ccccn3)[C@H]12
InChIInChI=1S/C28H37NO8/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/h4-7,13,16,19,21-23,31,33-35H,8-12,14-15H2,1-3H3/t16-,19+,21+,22+,23-,25-,26+,27-,28+/m0/s1
InChIKeyIMMUOVQSDSHLHH-FXSBPKGLSA-N
MW515.60 g/mol
LogP2.06
Rot. Bonds4

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

[(1S)-1-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate (PubChem CID 162933806) has the molecular formula C28H37NO8 and a molecular weight of 515.60 g/mol. Its IUPAC name is [(1S)-1-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate
PubChem CID162933806
Molecular FormulaC28H37NO8
Molecular Weight515.60 g/mol
Exact Mass515.25
IUPAC Name[(1S)-1-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-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)CC3=CC[C@@]2(O)[C@@]2(O)CC[C@@](O)([C@H](C)OC(=O)c3ccccn3)[C@H]12
InChIInChI=1S/C28H37NO8/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/h4-7,13,16,19,21-23,31,33-35H,8-12,14-15H2,1-3H3/t16-,19+,21+,22+,23-,25-,26+,27-,28+/m0/s1
InChIKeyIMMUOVQSDSHLHH-FXSBPKGLSA-N
XLogP2.06
TPSA146.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-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-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate?
The IUPAC name of [(1S)-1-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate (CID 162933806) is [(1S)-1-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate.
What is the SMILES notation for [(1S)-1-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate?
The canonical SMILES for [(1S)-1-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-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)CC3=CC[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-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate?
The InChIKey is IMMUOVQSDSHLHH-FXSBPKGLSA-N. The full InChI is InChI=1S/C28H37NO8/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/h4-7,13,16,19,21-23,31,33-35H,8-12,14-15H2,1-3H3/t16-,19+,21+,22+,23-,25-,26+,27-,28+/m0/s1.
What are the key properties of [(1S)-1-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate?
[(1S)-1-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate has a molecular weight of 515.60 g/mol, XLogP of 2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10-methyl-2,3,4,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] pyridine-2-carboxylate is sourced from PubChem (CID 162933806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).