[(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

C33H54O10S — CID 58652976

IUPAC[(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILESCO[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1OSOOO)C1CC[C@H]([C@H](C)CCC2(C(C)(C)O)CO2)[C@@]1(C)[C@@H](OC(C)=O)[C@@H]3O
InChIInChI=1S/C33H54O10S/c1-18(14-15-33(17-39-33)30(5,6)36)21-11-12-22-20-10-13-24-29(3,4)27(41-44-43-42-37)23(38-9)16-31(24,7)25(20)26(35)28(32(21,22)8)40-19(2)34/h18,21-24,26-28,35-37H,10-17H2,1-9H3/t18-,21-,22?,23-,24+,26-,27+,28+,31+,32-,33?/m1/s1
InChIKeyMQDBAQCGRAHQAK-MPKMKFQVSA-N
MW642.85 g/mol
LogP5.81
Rot. Bonds11

About [(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

[(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 58652976) has the molecular formula C33H54O10S and a molecular weight of 642.85 g/mol. Its IUPAC name is [(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
PubChem CID58652976
Molecular FormulaC33H54O10S
Molecular Weight642.85 g/mol
Exact Mass642.34
IUPAC Name[(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILESCO[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1OSOOO)C1CC[C@H]([C@H](C)CCC2(C(C)(C)O)CO2)[C@@]1(C)[C@@H](OC(C)=O)[C@@H]3O
InChIInChI=1S/C33H54O10S/c1-18(14-15-33(17-39-33)30(5,6)36)21-11-12-22-20-10-13-24-29(3,4)27(41-44-43-42-37)23(38-9)16-31(24,7)25(20)26(35)28(32(21,22)8)40-19(2)34/h18,21-24,26-28,35-37H,10-17H2,1-9H3/t18-,21-,22?,23-,24+,26-,27+,28+,31+,32-,33?/m1/s1
InChIKeyMQDBAQCGRAHQAK-MPKMKFQVSA-N
XLogP5.81
TPSA136.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate with MolForge

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Related Compounds

[2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 14675978
[12-acetyloxy-11-hydroxy-17-[4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-4,4,10,13-tetramethyl-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 16-hydroxyhexadecanoate
CID 78298078
[(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 58652890
[(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 139587717
[(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 141000590
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid)
CID 44566931
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 4-(hydroxyamino)-4-oxobutanoate
CID 3011644
2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate
CID 142000547
4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid
CID 101262587
[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate
CID 59964987
[12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate
CID 163063234
[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 165354405

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?
The IUPAC name of [(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate (CID 58652976) is [(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate.
What is the SMILES notation for [(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?
The canonical SMILES for [(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate is CO[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1OSOOO)C1CC[C@H]([C@H](C)CCC2(C(C)(C)O)CO2)[C@@]1(C)[C@@H](OC(C)=O)[C@@H]3O.
What is the InChIKey of [(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?
The InChIKey is MQDBAQCGRAHQAK-MPKMKFQVSA-N. The full InChI is InChI=1S/C33H54O10S/c1-18(14-15-33(17-39-33)30(5,6)36)21-11-12-22-20-10-13-24-29(3,4)27(41-44-43-42-37)23(38-9)16-31(24,7)25(20)26(35)28(32(21,22)8)40-19(2)34/h18,21-24,26-28,35-37H,10-17H2,1-9H3/t18-,21-,22?,23-,24+,26-,27+,28+,31+,32-,33?/m1/s1.
What are the key properties of [(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?
[(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 642.85 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2-methoxy-4,4,10,13-tetramethyl-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 58652976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).