[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C34H54O6 — CID 124901126

IUPAC[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCCC(C)(C)OOC(C)(C)C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C34H54O6/c1-10-16-30(4,5)39-40-31(6,7)20-21-34(38-24(3)36)19-15-29-27-12-11-25-22-26(37-23(2)35)13-17-32(25,8)28(27)14-18-33(29,34)9/h25-29H,10-19,22H2,1-9H3/t25-,26-,27+,28-,29+,32-,33-,34+/m0/s1
InChIKeyMQGVLLQFFLTSOQ-BASACLAPSA-N
MW558.80 g/mol
LogP7.57
Rot. Bonds7

About [(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 124901126) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID124901126
Molecular FormulaC34H54O6
Molecular Weight558.80 g/mol
Exact Mass558.39
IUPAC Name[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCCC(C)(C)OOC(C)(C)C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C34H54O6/c1-10-16-30(4,5)39-40-31(6,7)20-21-34(38-24(3)36)19-15-29-27-12-11-25-22-26(37-23(2)35)13-17-32(25,8)28(27)14-18-33(29,34)9/h25-29H,10-19,22H2,1-9H3/t25-,26-,27+,28-,29+,32-,33-,34+/m0/s1
InChIKeyMQGVLLQFFLTSOQ-BASACLAPSA-N
XLogP7.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(5S,17R)-17-acetyloxy-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043762
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915107
[(3R,5S,8R,9R,10S,13R,14R,17R)-17-acetyloxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031098
[(3R,5S,8S,9R,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124767862
[(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate
CID 45155893
[(8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70624858
[(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88956175
(10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]-3-yl) acetate
CID 3613431
[(3R,5S,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566323
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915023
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555
[(3R,5R,8R,9S,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11867935

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 124901126) is [(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CCCC(C)(C)OOC(C)(C)C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is MQGVLLQFFLTSOQ-BASACLAPSA-N. The full InChI is InChI=1S/C34H54O6/c1-10-16-30(4,5)39-40-31(6,7)20-21-34(38-24(3)36)19-15-29-27-12-11-25-22-26(37-23(2)35)13-17-32(25,8)28(27)14-18-33(29,34)9/h25-29H,10-19,22H2,1-9H3/t25-,26-,27+,28-,29+,32-,33-,34+/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 558.80 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 124901126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).