[(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C26H38O4S2 — CID 99566687

IUPAC[(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](C5SCCS5)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H38O4S2/c1-15(27)29-22-14-26(4)17(13-19(22)24-31-11-12-32-24)5-6-18-20-7-8-23(30-16(2)28)25(20,3)10-9-21(18)26/h13,18-24H,5-12,14H2,1-4H3/t18-,19-,20-,21-,22+,23-,25-,26-/m0/s1
InChIKeyDFABLELMPQAIGW-JBWDZUSTSA-N
MW478.72 g/mol
LogP5.84
Rot. Bonds3

About [(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 99566687) has the molecular formula C26H38O4S2 and a molecular weight of 478.72 g/mol. Its IUPAC name is [(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID99566687
Molecular FormulaC26H38O4S2
Molecular Weight478.72 g/mol
Exact Mass478.22
IUPAC Name[(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](C5SCCS5)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H38O4S2/c1-15(27)29-22-14-26(4)17(13-19(22)24-31-11-12-32-24)5-6-18-20-7-8-23(30-16(2)28)25(20,3)10-9-21(18)26/h13,18-24H,5-12,14H2,1-4H3/t18-,19-,20-,21-,22+,23-,25-,26-/m0/s1
InChIKeyDFABLELMPQAIGW-JBWDZUSTSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67781769
[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 6007600
[(3E,8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88584295
[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 69163622
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;propanoic acid
CID 170337835
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11405332
[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15125810
[(3S,8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 11188463
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
methyl (8S,9S,10S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate
CID 99574296

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 99566687) is [(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](C5SCCS5)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is DFABLELMPQAIGW-JBWDZUSTSA-N. The full InChI is InChI=1S/C26H38O4S2/c1-15(27)29-22-14-26(4)17(13-19(22)24-31-11-12-32-24)5-6-18-20-7-8-23(30-16(2)28)25(20,3)10-9-21(18)26/h13,18-24H,5-12,14H2,1-4H3/t18-,19-,20-,21-,22+,23-,25-,26-/m0/s1.
What are the key properties of [(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 478.72 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 99566687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).