(7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C30H42BF5O3S — CID 164724913

IUPAC(7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCC1(C)OB(c2ccc3c(c2)C[C@@H](CSCCCC(F)(F)C(F)(F)F)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)OC1(C)C
InChIInChI=1S/C30H42BF5O3S/c1-26(2)27(3,4)39-31(38-26)20-7-8-21-18(16-20)15-19(17-40-14-6-12-29(32,33)30(34,35)36)25-22(21)11-13-28(5)23(25)9-10-24(28)37/h7-8,16,19,22-25,37H,6,9-15,17H2,1-5H3/t19-,22+,23-,24-,25+,28-/m0/s1
InChIKeyRTXJWCQIQJMHCS-VRMHCBDWSA-N
MW588.53 g/mol
LogP7.14
Rot. Bonds7

About (7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 164724913) has the molecular formula C30H42BF5O3S and a molecular weight of 588.53 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID164724913
Molecular FormulaC30H42BF5O3S
Molecular Weight588.53 g/mol
Exact Mass588.29
IUPAC Name(7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCC1(C)OB(c2ccc3c(c2)C[C@@H](CSCCCC(F)(F)C(F)(F)F)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)OC1(C)C
InChIInChI=1S/C30H42BF5O3S/c1-26(2)27(3,4)39-31(38-26)20-7-8-21-18(16-20)15-19(17-40-14-6-12-29(32,33)30(34,35)36)25-22(21)11-13-28(5)23(25)9-10-24(28)37/h7-8,16,19,22-25,37H,6,9-15,17H2,1-5H3/t19-,22+,23-,24-,25+,28-/m0/s1
InChIKeyRTXJWCQIQJMHCS-VRMHCBDWSA-N
XLogP7.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.53
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 164724913) is (7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is CC1(C)OB(c2ccc3c(c2)C[C@@H](CSCCCC(F)(F)C(F)(F)F)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)OC1(C)C.
What is the InChIKey of (7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is RTXJWCQIQJMHCS-VRMHCBDWSA-N. The full InChI is InChI=1S/C30H42BF5O3S/c1-26(2)27(3,4)39-31(38-26)20-7-8-21-18(16-20)15-19(17-40-14-6-12-29(32,33)30(34,35)36)25-22(21)11-13-28(5)23(25)9-10-24(28)37/h7-8,16,19,22-25,37H,6,9-15,17H2,1-5H3/t19-,22+,23-,24-,25+,28-/m0/s1.
What are the key properties of (7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 588.53 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,14S,17S)-13-methyl-7-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 164724913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).