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

C27H44O8 — CID 23631717

IUPACmethyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(OO)(OO)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C27H44O8/c1-16(6-11-24(29)32-5)20-9-10-21-19-8-7-18-15-27(34-30,35-31)13-12-25(18,3)22(19)14-23(26(20,21)4)33-17(2)28/h16,18-23,30-31H,6-15H2,1-5H3/t16-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
InChIKeyPCJLPUKHTDOZJI-WYZSMRGWSA-N
MW496.64 g/mol
LogP5.45
Rot. Bonds7

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

methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 23631717) has the molecular formula C27H44O8 and a molecular weight of 496.64 g/mol. Its IUPAC name is methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID23631717
Molecular FormulaC27H44O8
Molecular Weight496.64 g/mol
Exact Mass496.30
IUPAC Namemethyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(OO)(OO)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C27H44O8/c1-16(6-11-24(29)32-5)20-9-10-21-19-8-7-18-15-27(34-30,35-31)13-12-25(18,3)22(19)14-23(26(20,21)4)33-17(2)28/h16,18-23,30-31H,6-15H2,1-5H3/t16-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
InChIKeyPCJLPUKHTDOZJI-WYZSMRGWSA-N
XLogP5.45
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (4R)-4-[(5R,8R,9R,10S,12S,13R,14R,17S)-12-acetyloxy-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125031954
methyl 4-[(5R,12R)-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 45048441
methyl (4R)-4-[(1R,3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-1,3-dihydroxy-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 162860828
methyl (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-methoxy-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 133145226
methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922202
methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922205
methyl (4R)-4-[(3R,5R,8R,9R,10S,12S,13R,14R,17S)-3-acetyloxy-12-hydroxy-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 124915631
CID 23631371
CID 23631371
3-[[(8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl]oxy]-3-oxopropanoic acid
CID 102184946
methyl (4S)-4-[(3R,5S,8R,9R,10S,12S,13S,14R,17S)-3,12-dihydroxy-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 125036885
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-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 124897018
methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 91884937

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 23631717) is methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(OO)(OO)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is PCJLPUKHTDOZJI-WYZSMRGWSA-N. The full InChI is InChI=1S/C27H44O8/c1-16(6-11-24(29)32-5)20-9-10-21-19-8-7-18-15-27(34-30,35-31)13-12-25(18,3)22(19)14-23(26(20,21)4)33-17(2)28/h16,18-23,30-31H,6-15H2,1-5H3/t16-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1.
What are the key properties of methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 496.64 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 23631717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).