(7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C35H51F5O — CID 91093856

IUPAC(7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCc1ccc2c(c1)CC(CC=CCCCCCCC(C)CCCC(F)(F)C(F)(F)F)C1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C35H51F5O/c1-24(13-11-20-34(36,37)35(38,39)40)12-9-7-5-4-6-8-10-14-26-23-27-22-25(2)15-16-28(27)29-19-21-33(3)30(32(26)29)17-18-31(33)41/h8,10,15-16,22,24,26,29-32,41H,4-7,9,11-14,17-21,23H2,1-3H3/t24?,26?,29?,30?,31-,32?,33-/m0/s1
InChIKeyRDUNNUDTXDPZIJ-PDBFNKAESA-N
MW582.78 g/mol
LogP10.73
Rot. Bonds13

About (7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 91093856) has the molecular formula C35H51F5O and a molecular weight of 582.78 g/mol. Its IUPAC name is (7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID91093856
Molecular FormulaC35H51F5O
Molecular Weight582.78 g/mol
Exact Mass582.39
IUPAC Name(7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCc1ccc2c(c1)CC(CC=CCCCCCCC(C)CCCC(F)(F)C(F)(F)F)C1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C35H51F5O/c1-24(13-11-20-34(36,37)35(38,39)40)12-9-7-5-4-6-8-10-14-26-23-27-22-25(2)15-16-28(27)29-19-21-33(3)30(32(26)29)17-18-31(33)41/h8,10,15-16,22,24,26,29-32,41H,4-7,9,11-14,17-21,23H2,1-3H3/t24?,26?,29?,30?,31-,32?,33-/m0/s1
InChIKeyRDUNNUDTXDPZIJ-PDBFNKAESA-N
XLogP10.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-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,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 91093856) is (7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is Cc1ccc2c(c1)CC(CC=CCCCCCCC(C)CCCC(F)(F)C(F)(F)F)C1C2CC[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of (7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is RDUNNUDTXDPZIJ-PDBFNKAESA-N. The full InChI is InChI=1S/C35H51F5O/c1-24(13-11-20-34(36,37)35(38,39)40)12-9-7-5-4-6-8-10-14-26-23-27-22-25(2)15-16-28(27)29-19-21-33(3)30(32(26)29)17-18-31(33)41/h8,10,15-16,22,24,26,29-32,41H,4-7,9,11-14,17-21,23H2,1-3H3/t24?,26?,29?,30?,31-,32?,33-/m0/s1.
What are the key properties of (7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 582.78 g/mol, XLogP of 10.73, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 91093856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).