potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate

C65H91FIKO12 — CID 159664002

IUPACpotassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate
SMILESC[C@H](CCI)[C@H]1CCC2C3C(OC=O)CC4C[C@H](OC=O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCOC(=O)c1ccccc1)[C@H]1CCC2C3C(OC=O)CC4C[C@H](OC=O)CC[C@]4(C)C3CC[C@@]21C.O=C([O-])c1ccccc1.[2H]CF.[K+]
InChIInChI=1S/C32H44O6.C25H39IO4.C7H6O2.CH3F.K/c1-21(13-16-36-30(35)22-7-5-4-6-8-22)25-9-10-26-29-27(12-15-32(25,26)3)31(2)14-11-24(37-19-33)17-23(31)18-28(29)38-20-34;1-16(8-11-26)19-4-5-20-23-21(7-10-25(19,20)3)24(2)9-6-18(29-14-27)12-17(24)13-22(23)30-15-28;8-7(9)6-4-2-1-3-5-6;1-2;/h4-8,19-21,23-29H,9-18H2,1-3H3;14-23H,4-13H2,1-3H3;1-5H,(H,8,9);1H3;/q;;;;+1/p-1/t21-,23?,24-,25-,26?,27?,28?,29?,31+,32-;16-,17?,18-,19-,20?,21?,22?,23?,24+,25-;;;/m11.../s1/i;;;1D;
InChIKeyMTEBGKJRTXFZBQ-KSMJKZHZSA-M
MW1250.44 g/mol
LogP9.66
Rot. Bonds17

About potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate

potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate (PubChem CID 159664002) has the molecular formula C65H91FIKO12 and a molecular weight of 1250.44 g/mol. Its IUPAC name is potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate.

Molecular Properties

Compound Namepotassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate
PubChem CID159664002
Molecular FormulaC65H91FIKO12
Molecular Weight1250.44 g/mol
Exact Mass1249.52
IUPAC Namepotassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate
SMILESC[C@H](CCI)[C@H]1CCC2C3C(OC=O)CC4C[C@H](OC=O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCOC(=O)c1ccccc1)[C@H]1CCC2C3C(OC=O)CC4C[C@H](OC=O)CC[C@]4(C)C3CC[C@@]21C.O=C([O-])c1ccccc1.[2H]CF.[K+]
InChIInChI=1S/C32H44O6.C25H39IO4.C7H6O2.CH3F.K/c1-21(13-16-36-30(35)22-7-5-4-6-8-22)25-9-10-26-29-27(12-15-32(25,26)3)31(2)14-11-24(37-19-33)17-23(31)18-28(29)38-20-34;1-16(8-11-26)19-4-5-20-23-21(7-10-25(19,20)3)24(2)9-6-18(29-14-27)12-17(24)13-22(23)30-15-28;8-7(9)6-4-2-1-3-5-6;1-2;/h4-8,19-21,23-29H,9-18H2,1-3H3;14-23H,4-13H2,1-3H3;1-5H,(H,8,9);1H3;/q;;;;+1/p-1/t21-,23?,24-,25-,26?,27?,28?,29?,31+,32-;16-,17?,18-,19-,20?,21?,22?,23?,24+,25-;;;/m11.../s1/i;;;1D;
InChIKeyMTEBGKJRTXFZBQ-KSMJKZHZSA-M
XLogP9.66
TPSA171.63 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.44
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 146558977
(4R)-4-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 59229683
[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 130361815
[(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 170064967
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 101006476
(2R,6R)-6-[(5S,7R,10S,13R,17R)-7-benzoyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-methylheptanoic acid
CID 169109552
[(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane
CID 158915879
(2R,6R)-6-[(5S,7R)-7-benzoyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-methylheptanoic acid
CID 170071186
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102100306
ethane;[(5S,7R,10S,13R,17R)-17-[(2R)-6-ethoxycarbonyloctan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate
CID 155779785
4-(7-ethoxy-3-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)pentanoic acid
CID 134253546
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-formyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 86739534

Frequently Asked Questions

What is the IUPAC name of potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate?
The IUPAC name of potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate (CID 159664002) is potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate.
What is the SMILES notation for potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate?
The canonical SMILES for potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate is C[C@H](CCI)[C@H]1CCC2C3C(OC=O)CC4C[C@H](OC=O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCOC(=O)c1ccccc1)[C@H]1CCC2C3C(OC=O)CC4C[C@H](OC=O)CC[C@]4(C)C3CC[C@@]21C.O=C([O-])c1ccccc1.[2H]CF.[K+].
What is the InChIKey of potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate?
The InChIKey is MTEBGKJRTXFZBQ-KSMJKZHZSA-M. The full InChI is InChI=1S/C32H44O6.C25H39IO4.C7H6O2.CH3F.K/c1-21(13-16-36-30(35)22-7-5-4-6-8-22)25-9-10-26-29-27(12-15-32(25,26)3)31(2)14-11-24(37-19-33)17-23(31)18-28(29)38-20-34;1-16(8-11-26)19-4-5-20-23-21(7-10-25(19,20)3)24(2)9-6-18(29-14-27)12-17(24)13-22(23)30-15-28;8-7(9)6-4-2-1-3-5-6;1-2;/h4-8,19-21,23-29H,9-18H2,1-3H3;14-23H,4-13H2,1-3H3;1-5H,(H,8,9);1H3;/q;;;;+1/p-1/t21-,23?,24-,25-,26?,27?,28?,29?,31+,32-;16-,17?,18-,19-,20?,21?,22?,23?,24+,25-;;;/m11.../s1/i;;;1D;.
What are the key properties of potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate?
potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate has a molecular weight of 1250.44 g/mol, XLogP of 9.66, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate is sourced from PubChem (CID 159664002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).