[(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol

C34H51F5O3S — CID 143178611

IUPAC[(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol
SMILESCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3OC(C)=O)C12.FC(F)(F)C(F)(F)CCCS
InChIInChI=1S/C29H44O3.C5H7F5S/c1-4-5-6-7-8-9-10-11-21-18-22-19-23(31)12-13-24(22)25-16-17-29(3)26(28(21)25)14-15-27(29)32-20(2)30;6-4(7,2-1-3-11)5(8,9)10/h12-13,19,21,25-28,31H,4-11,14-18H2,1-3H3;11H,1-3H2/t21?,25?,26?,27-,28?,29-;/m0./s1
InChIKeyXXCZWGFWKDNXQZ-FUBKWUDYSA-N
MW634.84 g/mol
LogP10.44
Rot. Bonds12

About [(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol

[(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol (PubChem CID 143178611) has the molecular formula C34H51F5O3S and a molecular weight of 634.84 g/mol. Its IUPAC name is [(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol.

Molecular Properties

Compound Name[(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol
PubChem CID143178611
Molecular FormulaC34H51F5O3S
Molecular Weight634.84 g/mol
Exact Mass634.35
IUPAC Name[(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol
SMILESCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3OC(C)=O)C12.FC(F)(F)C(F)(F)CCCS
InChIInChI=1S/C29H44O3.C5H7F5S/c1-4-5-6-7-8-9-10-11-21-18-22-19-23(31)12-13-24(22)25-16-17-29(3)26(28(21)25)14-15-27(29)32-20(2)30;6-4(7,2-1-3-11)5(8,9)10/h12-13,19,21,25-28,31H,4-11,14-18H2,1-3H3;11H,1-3H2/t21?,25?,26?,27-,28?,29-;/m0./s1
InChIKeyXXCZWGFWKDNXQZ-FUBKWUDYSA-N
XLogP10.44
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.84
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol?
The IUPAC name of [(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol (CID 143178611) is [(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol.
What is the SMILES notation for [(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol?
The canonical SMILES for [(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol is CCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3OC(C)=O)C12.FC(F)(F)C(F)(F)CCCS.
What is the InChIKey of [(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol?
The InChIKey is XXCZWGFWKDNXQZ-FUBKWUDYSA-N. The full InChI is InChI=1S/C29H44O3.C5H7F5S/c1-4-5-6-7-8-9-10-11-21-18-22-19-23(31)12-13-24(22)25-16-17-29(3)26(28(21)25)14-15-27(29)32-20(2)30;6-4(7,2-1-3-11)5(8,9)10/h12-13,19,21,25-28,31H,4-11,14-18H2,1-3H3;11H,1-3H2/t21?,25?,26?,27-,28?,29-;/m0./s1.
What are the key properties of [(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol?
[(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol has a molecular weight of 634.84 g/mol, XLogP of 10.44, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol is sourced from PubChem (CID 143178611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).