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

C27H43NO5 — CID 71579854

IUPACmethyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C/C(=N\O)[C@]12C
InChIInChI=1S/C27H43NO5/c1-16(6-11-25(30)32-5)21-9-10-22-20-8-7-18-14-19(33-17(2)29)12-13-26(18,3)23(20)15-24(28-31)27(21,22)4/h16,18-23,31H,6-15H2,1-5H3/b28-24+/t16-,18-,19+,20+,21-,22+,23+,26+,27-/m1/s1
InChIKeyAKXQNJLGPOJSFB-ASJXUMJKSA-N
MW461.64 g/mol
LogP5.61
Rot. Bonds5

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

methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 71579854) has the molecular formula C27H43NO5 and a molecular weight of 461.64 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID71579854
Molecular FormulaC27H43NO5
Molecular Weight461.64 g/mol
Exact Mass461.31
IUPAC Namemethyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C/C(=N\O)[C@]12C
InChIInChI=1S/C27H43NO5/c1-16(6-11-25(30)32-5)21-9-10-22-20-8-7-18-14-19(33-17(2)29)12-13-26(18,3)23(20)15-24(28-31)27(21,22)4/h16,18-23,31H,6-15H2,1-5H3/b28-24+/t16-,18-,19+,20+,21-,22+,23+,26+,27-/m1/s1
InChIKeyAKXQNJLGPOJSFB-ASJXUMJKSA-N
XLogP5.61
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99597645
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-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 125030331
methyl 4-[(3R,5R)-10,13-dimethyl-3-trimethylsilyloxy-12-trimethylsilyloxyimino-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 91747270
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
methyl (4R)-4-[(3S,5S,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922942
methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 135311608
[(3R,5R,10S,13R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 21230980
methyl (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-amino-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 66966124
methyl 4-[(3S,5R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428730
methyl (4S)-4-[(3R,5S,7R,8S,9S,10R,13R,14R,17S)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 129448894
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 94858196
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99565760

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 71579854) is methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C/C(=N\O)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is AKXQNJLGPOJSFB-ASJXUMJKSA-N. The full InChI is InChI=1S/C27H43NO5/c1-16(6-11-25(30)32-5)21-9-10-22-20-8-7-18-14-19(33-17(2)29)12-13-26(18,3)23(20)15-24(28-31)27(21,22)4/h16,18-23,31H,6-15H2,1-5H3/b28-24+/t16-,18-,19+,20+,21-,22+,23+,26+,27-/m1/s1.
What are the key properties of methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 461.64 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 71579854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).