butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate

C27H37FO7 — CID 56608983

IUPACbutyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate
SMILESCCCCOC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H37FO7/c1-5-6-11-34-23(33)35-27(22(32)15-29)16(2)12-20-19-8-7-17-13-18(30)9-10-24(17,3)26(19,28)21(31)14-25(20,27)4/h9-10,13,16,19-21,29,31H,5-8,11-12,14-15H2,1-4H3/t16-,19+,20+,21+,24+,25+,26+,27+/m1/s1
InChIKeyCRDILODVBLEADQ-OMPPIWKSSA-N
MW492.58 g/mol
LogP3.86
Rot. Bonds6

About butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate

butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate (PubChem CID 56608983) has the molecular formula C27H37FO7 and a molecular weight of 492.58 g/mol. Its IUPAC name is butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate.

Molecular Properties

Compound Namebutyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate
PubChem CID56608983
Molecular FormulaC27H37FO7
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Namebutyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate
SMILESCCCCOC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H37FO7/c1-5-6-11-34-23(33)35-27(22(32)15-29)16(2)12-20-19-8-7-17-13-18(30)9-10-24(17,3)26(19,28)21(31)14-25(20,27)4/h9-10,13,16,19-21,29,31H,5-8,11-12,14-15H2,1-4H3/t16-,19+,20+,21+,24+,25+,26+,27+/m1/s1
InChIKeyCRDILODVBLEADQ-OMPPIWKSSA-N
XLogP3.86
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate with MolForge

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Related Compounds

[(11S,16S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 12877435
[(8S,9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 76973521
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-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] propan-2-yl carbonate
CID 70585859
[(8S,9R,10S,11S,13S,14R,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 125181195
chloromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 18644007
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67924445
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 70586017
fluoromethyl (9R,11S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 10174412
fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 18644014
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 10152535
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate
CID 56638401
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 54021421

Frequently Asked Questions

What is the IUPAC name of butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate?
The IUPAC name of butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate (CID 56608983) is butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate.
What is the SMILES notation for butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate?
The canonical SMILES for butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate is CCCCOC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate?
The InChIKey is CRDILODVBLEADQ-OMPPIWKSSA-N. The full InChI is InChI=1S/C27H37FO7/c1-5-6-11-34-23(33)35-27(22(32)15-29)16(2)12-20-19-8-7-17-13-18(30)9-10-24(17,3)26(19,28)21(31)14-25(20,27)4/h9-10,13,16,19-21,29,31H,5-8,11-12,14-15H2,1-4H3/t16-,19+,20+,21+,24+,25+,26+,27+/m1/s1.
What are the key properties of butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate?
butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate has a molecular weight of 492.58 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate is sourced from PubChem (CID 56608983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).