[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate

C34H44FNO8 — CID 70691976

IUPAC[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate
SMILESCC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccc(F)nc4)CC3=CC[C@]12O
InChIInChI=1S/C34H44FNO8/c1-19(2)20(3)15-28(38)44-26-17-25-30(5)11-10-24(43-29(39)22-7-8-27(35)36-18-22)16-23(30)9-12-33(25,41)34(42)14-13-32(40,21(4)37)31(26,34)6/h7-9,15,18-19,24-26,40-42H,10-14,16-17H2,1-6H3/b20-15+/t24-,25+,26+,30-,31+,32+,33-,34+/m0/s1
InChIKeyBGIHGXGPAZTHML-WCAZQHQWSA-N
MW613.72 g/mol
LogP4.38
Rot. Bonds6

About [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate (PubChem CID 70691976) has the molecular formula C34H44FNO8 and a molecular weight of 613.72 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate
PubChem CID70691976
Molecular FormulaC34H44FNO8
Molecular Weight613.72 g/mol
Exact Mass613.31
IUPAC Name[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate
SMILESCC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccc(F)nc4)CC3=CC[C@]12O
InChIInChI=1S/C34H44FNO8/c1-19(2)20(3)15-28(38)44-26-17-25-30(5)11-10-24(43-29(39)22-7-8-27(35)36-18-22)16-23(30)9-12-33(25,41)34(42)14-13-32(40,21(4)37)31(26,34)6/h7-9,15,18-19,24-26,40-42H,10-14,16-17H2,1-6H3/b20-15+/t24-,25+,26+,30-,31+,32+,33-,34+/m0/s1
InChIKeyBGIHGXGPAZTHML-WCAZQHQWSA-N
XLogP4.38
TPSA143.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.72
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate?
The IUPAC name of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate (CID 70691976) is [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate.
What is the SMILES notation for [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate?
The canonical SMILES for [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate is CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccc(F)nc4)CC3=CC[C@]12O.
What is the InChIKey of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate?
The InChIKey is BGIHGXGPAZTHML-WCAZQHQWSA-N. The full InChI is InChI=1S/C34H44FNO8/c1-19(2)20(3)15-28(38)44-26-17-25-30(5)11-10-24(43-29(39)22-7-8-27(35)36-18-22)16-23(30)9-12-33(25,41)34(42)14-13-32(40,21(4)37)31(26,34)6/h7-9,15,18-19,24-26,40-42H,10-14,16-17H2,1-6H3/b20-15+/t24-,25+,26+,30-,31+,32+,33-,34+/m0/s1.
What are the key properties of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate?
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate has a molecular weight of 613.72 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 6-fluoropyridine-3-carboxylate is sourced from PubChem (CID 70691976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).