methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate

C27H35FO8 — CID 10006391

IUPACmethyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate
SMILESCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C(=O)OC)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H35FO8/c1-5-6-22(32)36-14-21(31)27(34)19(23(33)35-4)12-18-17-8-7-15-11-16(29)9-10-24(15,2)26(17,28)20(30)13-25(18,27)3/h9-11,17-20,30,34H,5-8,12-14H2,1-4H3/t17?,18?,19-,20-,24-,25-,26-,27-/m0/s1
InChIKeyBEEBFQJAUNEABM-IIZHBEJQSA-N
MW506.57 g/mol
LogP2.40
Rot. Bonds6

About methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate

methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate (PubChem CID 10006391) has the molecular formula C27H35FO8 and a molecular weight of 506.57 g/mol. Its IUPAC name is methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate.

Molecular Properties

Compound Namemethyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate
PubChem CID10006391
Molecular FormulaC27H35FO8
Molecular Weight506.57 g/mol
Exact Mass506.23
IUPAC Namemethyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate
SMILESCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C(=O)OC)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H35FO8/c1-5-6-22(32)36-14-21(31)27(34)19(23(33)35-4)12-18-17-8-7-15-11-16(29)9-10-24(15,2)26(17,28)20(30)13-25(18,27)3/h9-11,17-20,30,34H,5-8,12-14H2,1-4H3/t17?,18?,19-,20-,24-,25-,26-,27-/m0/s1
InChIKeyBEEBFQJAUNEABM-IIZHBEJQSA-N
XLogP2.40
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate 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

[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 10049987
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 71586939
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dodecanoate
CID 42629212
[2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] nonanoate
CID 71438593
bis[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dodecanedioate
CID 177465070
sodium 4-[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 164511616
sodium [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexadecanoate
CID 56591870
4-O-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-hexadecyl butanedioate
CID 138620636
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
CID 164804442
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butanoyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexadecanoate
CID 165367309
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 3084694
[2-[(8R,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 124900821

Frequently Asked Questions

What is the IUPAC name of methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate?
The IUPAC name of methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate (CID 10006391) is methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate.
What is the SMILES notation for methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate?
The canonical SMILES for methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate is CCCC(=O)OCC(=O)[C@@]1(O)[C@H](C(=O)OC)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate?
The InChIKey is BEEBFQJAUNEABM-IIZHBEJQSA-N. The full InChI is InChI=1S/C27H35FO8/c1-5-6-22(32)36-14-21(31)27(34)19(23(33)35-4)12-18-17-8-7-15-11-16(29)9-10-24(15,2)26(17,28)20(30)13-25(18,27)3/h9-11,17-20,30,34H,5-8,12-14H2,1-4H3/t17?,18?,19-,20-,24-,25-,26-,27-/m0/s1.
What are the key properties of methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate?
methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate has a molecular weight of 506.57 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R,10S,11S,13S,16R,17R)-17-(2-butanoyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-16-carboxylate is sourced from PubChem (CID 10006391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).