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

C29H39NO8 — CID 44575622

IUPAC[(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
SMILESCC(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1cccnc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
InChIInChI=1S/C29H39NO8/c1-17(37-18(2)31)27(34)11-12-29(36)26(27,4)23(38-24(33)19-6-5-13-30-16-19)15-22-25(3)9-8-21(32)14-20(25)7-10-28(22,29)35/h5-7,13,16-17,21-23,32,34-36H,8-12,14-15H2,1-4H3/t17-,21-,22+,23+,25-,26+,27+,28-,29+/m0/s1
InChIKeyRGZXYTMSHVAZQE-YAZSXTBLSA-N
MW529.63 g/mol
LogP2.45
Rot. Bonds4

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

[(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate (PubChem CID 44575622) has the molecular formula C29H39NO8 and a molecular weight of 529.63 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
PubChem CID44575622
Molecular FormulaC29H39NO8
Molecular Weight529.63 g/mol
Exact Mass529.27
IUPAC Name[(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
SMILESCC(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1cccnc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
InChIInChI=1S/C29H39NO8/c1-17(37-18(2)31)27(34)11-12-29(36)26(27,4)23(38-24(33)19-6-5-13-30-16-19)15-22-25(3)9-8-21(32)14-20(25)7-10-28(22,29)35/h5-7,13,16-17,21-23,32,34-36H,8-12,14-15H2,1-4H3/t17-,21-,22+,23+,25-,26+,27+,28-,29+/m0/s1
InChIKeyRGZXYTMSHVAZQE-YAZSXTBLSA-N
XLogP2.45
TPSA146.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate?
The IUPAC name of [(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate (CID 44575622) is [(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate?
The canonical SMILES for [(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate is CC(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1cccnc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O.
What is the InChIKey of [(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate?
The InChIKey is RGZXYTMSHVAZQE-YAZSXTBLSA-N. The full InChI is InChI=1S/C29H39NO8/c1-17(37-18(2)31)27(34)11-12-29(36)26(27,4)23(38-24(33)19-6-5-13-30-16-19)15-22-25(3)9-8-21(32)14-20(25)7-10-28(22,29)35/h5-7,13,16-17,21-23,32,34-36H,8-12,14-15H2,1-4H3/t17-,21-,22+,23+,25-,26+,27+,28-,29+/m0/s1.
What are the key properties of [(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate?
[(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate has a molecular weight of 529.63 g/mol, XLogP of 2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate is sourced from PubChem (CID 44575622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).