1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate

C52H67FO14 — CID 123603765

IUPAC1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate
SMILESCC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)COC(=O)CCC(=O)OCOC(=O)CCC(=O)OCC(=O)C1CCC2C3CCC4=CC(O)C=CC4(C)C3C(O)CC12C
InChIInChI=1S/C52H67FO14/c1-28-20-37-35-9-7-30-22-32(55)17-19-51(30,5)52(35,53)41(59)24-50(37,4)46(28)40(58)26-65-43(61)13-15-45(63)67-27-66-44(62)14-12-42(60)64-25-39(57)36-11-10-34-33-8-6-29-21-31(54)16-18-48(29,2)47(33)38(56)23-49(34,36)3/h16-19,21-22,28,31,33-38,41,46-47,54,56,59H,6-15,20,23-27H2,1-5H3
InChIKeySVYGXFYEIJRAEY-UHFFFAOYSA-N
MW935.09 g/mol
LogP5.74
Rot. Bonds14

About 1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate

1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate (PubChem CID 123603765) has the molecular formula C52H67FO14 and a molecular weight of 935.09 g/mol. Its IUPAC name is 1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate.

Molecular Properties

Compound Name1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate
PubChem CID123603765
Molecular FormulaC52H67FO14
Molecular Weight935.09 g/mol
Exact Mass934.45
IUPAC Name1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate
SMILESCC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)COC(=O)CCC(=O)OCOC(=O)CCC(=O)OCC(=O)C1CCC2C3CCC4=CC(O)C=CC4(C)C3C(O)CC12C
InChIInChI=1S/C52H67FO14/c1-28-20-37-35-9-7-30-22-32(55)17-19-51(30,5)52(35,53)41(59)24-50(37,4)46(28)40(58)26-65-43(61)13-15-45(63)67-27-66-44(62)14-12-42(60)64-25-39(57)36-11-10-34-33-8-6-29-21-31(54)16-18-48(29,2)47(33)38(56)23-49(34,36)3/h16-19,21-22,28,31,33-38,41,46-47,54,56,59H,6-15,20,23-27H2,1-5H3
InChIKeySVYGXFYEIJRAEY-UHFFFAOYSA-N
XLogP5.74
TPSA217.10 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.09
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate with MolForge

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Related Compounds

1-O-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[2-(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxymethyl] butanedioate
CID 144698505
[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate
CID 123914915
S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 87688694
(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 51546411
(8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 11811331
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetamide
CID 70555931
(8S,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 129373527
[2-(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-nitrooxypropanoate
CID 143419402
3-[(8S,9R,10S,11S,13S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile
CID 143318240
3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile
CID 18386893
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylazanium
CID 153355368

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate?
The IUPAC name of 1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate (CID 123603765) is 1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate.
What is the SMILES notation for 1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate?
The canonical SMILES for 1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate is CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)COC(=O)CCC(=O)OCOC(=O)CCC(=O)OCC(=O)C1CCC2C3CCC4=CC(O)C=CC4(C)C3C(O)CC12C.
What is the InChIKey of 1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate?
The InChIKey is SVYGXFYEIJRAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67FO14/c1-28-20-37-35-9-7-30-22-32(55)17-19-51(30,5)52(35,53)41(59)24-50(37,4)46(28)40(58)26-65-43(61)13-15-45(63)67-27-66-44(62)14-12-42(60)64-25-39(57)36-11-10-34-33-8-6-29-21-31(54)16-18-48(29,2)47(33)38(56)23-49(34,36)3/h16-19,21-22,28,31,33-38,41,46-47,54,56,59H,6-15,20,23-27H2,1-5H3.
What are the key properties of 1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate?
1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate has a molecular weight of 935.09 g/mol, XLogP of 5.74, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate is sourced from PubChem (CID 123603765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).