[(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C33H50O6 — CID 11353256

IUPAC[(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C4=C(C(C)=O)C[C@H](C)CO4)[C@@H](OC(C)=O)C[C@@H]32)C1
InChIInChI=1S/C33H50O6/c1-18-14-26(20(3)34)31(37-17-18)19(2)30-29(39-22(5)36)16-28-25-9-8-23-15-24(38-21(4)35)10-12-32(23,6)27(25)11-13-33(28,30)7/h18-19,23-25,27-30H,8-17H2,1-7H3/t18-,19-,23+,24-,25+,27-,28-,29-,30-,32-,33-/m0/s1
InChIKeyJOJPMWUEKUFGGI-GCNOQVEZSA-N
MW542.76 g/mol
LogP6.65
Rot. Bonds5

About [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11353256) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11353256
Molecular FormulaC33H50O6
Molecular Weight542.76 g/mol
Exact Mass542.36
IUPAC Name[(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C4=C(C(C)=O)C[C@H](C)CO4)[C@@H](OC(C)=O)C[C@@H]32)C1
InChIInChI=1S/C33H50O6/c1-18-14-26(20(3)34)31(37-17-18)19(2)30-29(39-22(5)36)16-28-25-9-8-23-15-24(38-21(4)35)10-12-32(23,6)27(25)11-13-33(28,30)7/h18-19,23-25,27-30H,8-17H2,1-7H3/t18-,19-,23+,24-,25+,27-,28-,29-,30-,32-,33-/m0/s1
InChIKeyJOJPMWUEKUFGGI-GCNOQVEZSA-N
XLogP6.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373462
[16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363177
[(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 102405905
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
[(1R,2S,4S,7S,8R,9S,12S,13S,16R,18R)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 101432193
[17-(1-acetyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 4647299
[(5R,8R,9S,10S,13R,14R,16R,17R)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 125030776
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[17-(1-acetamidoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162922681
(4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl) acetate
CID 72637171
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 5351482

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11353256) is [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C4=C(C(C)=O)C[C@H](C)CO4)[C@@H](OC(C)=O)C[C@@H]32)C1.
What is the InChIKey of [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JOJPMWUEKUFGGI-GCNOQVEZSA-N. The full InChI is InChI=1S/C33H50O6/c1-18-14-26(20(3)34)31(37-17-18)19(2)30-29(39-22(5)36)16-28-25-9-8-23-15-24(38-21(4)35)10-12-32(23,6)27(25)11-13-33(28,30)7/h18-19,23-25,27-30H,8-17H2,1-7H3/t18-,19-,23+,24-,25+,27-,28-,29-,30-,32-,33-/m0/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 542.76 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11353256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).