(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C36H54F5NO5S — CID 20683882

IUPAC(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCN(CCCCC[C@@H]1Cc2cc(OC3CCCCO3)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12)CCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C36H54F5NO5S/c1-34-17-15-29-28-12-11-27(47-32-10-5-7-20-46-32)24-26(28)23-25(33(29)30(34)13-14-31(34)43)9-4-3-6-18-42(2)19-22-48(44,45)21-8-16-35(37,38)36(39,40)41/h11-12,24-25,29-33,43H,3-10,13-23H2,1-2H3/t25-,29-,30+,31+,32?,33-,34+/m1/s1
InChIKeyVHXSZRLQYYDJHE-AORZXOIRSA-N
MW707.89 g/mol
LogP7.92
Rot. Bonds15

About (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 20683882) has the molecular formula C36H54F5NO5S and a molecular weight of 707.89 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-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-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID20683882
Molecular FormulaC36H54F5NO5S
Molecular Weight707.89 g/mol
Exact Mass707.36
IUPAC Name(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCN(CCCCC[C@@H]1Cc2cc(OC3CCCCO3)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12)CCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C36H54F5NO5S/c1-34-17-15-29-28-12-11-27(47-32-10-5-7-20-46-32)24-26(28)23-25(33(29)30(34)13-14-31(34)43)9-4-3-6-18-42(2)19-22-48(44,45)21-8-16-35(37,38)36(39,40)41/h11-12,24-25,29-33,43H,3-10,13-23H2,1-2H3/t25-,29-,30+,31+,32?,33-,34+/m1/s1
InChIKeyVHXSZRLQYYDJHE-AORZXOIRSA-N
XLogP7.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.89
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-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-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-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-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 20683882) is (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-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-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-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-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is CN(CCCCC[C@@H]1Cc2cc(OC3CCCCO3)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12)CCS(=O)(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is VHXSZRLQYYDJHE-AORZXOIRSA-N. The full InChI is InChI=1S/C36H54F5NO5S/c1-34-17-15-29-28-12-11-27(47-32-10-5-7-20-46-32)24-26(28)23-25(33(29)30(34)13-14-31(34)43)9-4-3-6-18-42(2)19-22-48(44,45)21-8-16-35(37,38)36(39,40)41/h11-12,24-25,29-33,43H,3-10,13-23H2,1-2H3/t25-,29-,30+,31+,32?,33-,34+/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 707.89 g/mol, XLogP of 7.92, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 20683882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).