[(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate

C27H42O6 — CID 154336258

IUPAC[(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2[C@H](OC(=O)CC)C[C@@]2(C)[C@H]3CC[C@]2(O)C(C)=O)C1
InChIInChI=1S/C27H42O6/c1-6-22(29)32-18-10-12-25(4)17(14-18)8-9-19-20-11-13-27(31,16(3)28)26(20,5)15-21(24(19)25)33-23(30)7-2/h17-21,24,31H,6-15H2,1-5H3/t17?,18-,19+,20+,21-,24-,25+,26+,27+/m1/s1
InChIKeyWUPSMMSHWCOAQM-ANSAZFAPSA-N
MW462.63 g/mol
LogP4.60
Rot. Bonds5

About [(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate

[(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate (PubChem CID 154336258) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is [(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate.

Molecular Properties

Compound Name[(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
PubChem CID154336258
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name[(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2[C@H](OC(=O)CC)C[C@@]2(C)[C@H]3CC[C@]2(O)C(C)=O)C1
InChIInChI=1S/C27H42O6/c1-6-22(29)32-18-10-12-25(4)17(14-18)8-9-19-20-11-13-27(31,16(3)28)26(20,5)15-21(24(19)25)33-23(30)7-2/h17-21,24,31H,6-15H2,1-5H3/t17?,18-,19+,20+,21-,24-,25+,26+,27+/m1/s1
InChIKeyWUPSMMSHWCOAQM-ANSAZFAPSA-N
XLogP4.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate with MolForge

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Related Compounds

[(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 125033607
[(3R,5S,8S,9R,10S,13R,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029735
[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 70537145
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 54295614
(17-acetyl-11-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 541255
[(3R,5S,8S,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 124923351
2-hydroxy-1-[(3R,5R,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129449681
2-hydroxy-1-[(3R,5S,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134688051
[(8S,9S,10S,13S,14S,17S)-11-acetyloxy-17-(1-hydroxyethyl)-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 22295968
[2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 69242369
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate
CID 86736868
methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99601374

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate?
The IUPAC name of [(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate (CID 154336258) is [(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate.
What is the SMILES notation for [(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate?
The canonical SMILES for [(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate is CCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2[C@H](OC(=O)CC)C[C@@]2(C)[C@H]3CC[C@]2(O)C(C)=O)C1.
What is the InChIKey of [(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate?
The InChIKey is WUPSMMSHWCOAQM-ANSAZFAPSA-N. The full InChI is InChI=1S/C27H42O6/c1-6-22(29)32-18-10-12-25(4)17(14-18)8-9-19-20-11-13-27(31,16(3)28)26(20,5)15-21(24(19)25)33-23(30)7-2/h17-21,24,31H,6-15H2,1-5H3/t17?,18-,19+,20+,21-,24-,25+,26+,27+/m1/s1.
What are the key properties of [(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate?
[(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate has a molecular weight of 462.63 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate is sourced from PubChem (CID 154336258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).