(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C33H48F5NO2S — CID 15542229

IUPAC(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCN4CCC[C@@H]4CSCCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C33H48F5NO2S/c1-31-15-13-27-26-10-9-25(40)20-23(26)19-22(30(27)28(31)11-12-29(31)41)7-3-2-4-16-39-17-5-8-24(39)21-42-18-6-14-32(34,35)33(36,37)38/h9-10,20,22,24,27-30,40-41H,2-8,11-19,21H2,1H3/t22-,24-,27-,28+,29+,30-,31+/m1/s1
InChIKeyJZOBBSQIZRSUMS-QMTPQQBTSA-N
MW617.81 g/mol
LogP8.57
Rot. Bonds12

About (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 15542229) has the molecular formula C33H48F5NO2S and a molecular weight of 617.81 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID15542229
Molecular FormulaC33H48F5NO2S
Molecular Weight617.81 g/mol
Exact Mass617.33
IUPAC Name(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCN4CCC[C@@H]4CSCCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C33H48F5NO2S/c1-31-15-13-27-26-10-9-25(40)20-23(26)19-22(30(27)28(31)11-12-29(31)41)7-3-2-4-16-39-17-5-8-24(39)21-42-18-6-14-32(34,35)33(36,37)38/h9-10,20,22,24,27-30,40-41H,2-8,11-19,21H2,1H3/t22-,24-,27-,28+,29+,30-,31+/m1/s1
InChIKeyJZOBBSQIZRSUMS-QMTPQQBTSA-N
XLogP8.57
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.81
LogP ≤ 58.57
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 15542229) is (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCN4CCC[C@@H]4CSCCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is JZOBBSQIZRSUMS-QMTPQQBTSA-N. The full InChI is InChI=1S/C33H48F5NO2S/c1-31-15-13-27-26-10-9-25(40)20-23(26)19-22(30(27)28(31)11-12-29(31)41)7-3-2-4-16-39-17-5-8-24(39)21-42-18-6-14-32(34,35)33(36,37)38/h9-10,20,22,24,27-30,40-41H,2-8,11-19,21H2,1H3/t22-,24-,27-,28+,29+,30-,31+/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 617.81 g/mol, XLogP of 8.57, 12 rotatable bonds, 2 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-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 15542229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).