[(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid

C27H38F3NO5S — CID 91451033

IUPAC[(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESCC(=CCCCC[C@@H](O)C(F)(F)F)C12CCc3cc(NS(=O)(=O)O)ccc3C1CC[C@@]1(C)C2CC[C@@H]1O
InChIInChI=1S/C27H38F3NO5S/c1-17(6-4-3-5-7-24(33)27(28,29)30)26-15-12-18-16-19(31-37(34,35)36)8-9-20(18)21(26)13-14-25(2)22(26)10-11-23(25)32/h6,8-9,16,21-24,31-33H,3-5,7,10-15H2,1-2H3,(H,34,35,36)/t21?,22?,23-,24+,25-,26?/m0/s1
InChIKeyRGXVDIZUNRQRKX-LXVKIWFTSA-N
MW545.66 g/mol
LogP5.92
Rot. Bonds8

About [(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid

[(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (PubChem CID 91451033) has the molecular formula C27H38F3NO5S and a molecular weight of 545.66 g/mol. Its IUPAC name is [(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.

Molecular Properties

Compound Name[(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
PubChem CID91451033
Molecular FormulaC27H38F3NO5S
Molecular Weight545.66 g/mol
Exact Mass545.24
IUPAC Name[(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESCC(=CCCCC[C@@H](O)C(F)(F)F)C12CCc3cc(NS(=O)(=O)O)ccc3C1CC[C@@]1(C)C2CC[C@@H]1O
InChIInChI=1S/C27H38F3NO5S/c1-17(6-4-3-5-7-24(33)27(28,29)30)26-15-12-18-16-19(31-37(34,35)36)8-9-20(18)21(26)13-14-25(2)22(26)10-11-23(25)32/h6,8-9,16,21-24,31-33H,3-5,7,10-15H2,1-2H3,(H,34,35,36)/t21?,22?,23-,24+,25-,26?/m0/s1
InChIKeyRGXVDIZUNRQRKX-LXVKIWFTSA-N
XLogP5.92
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The IUPAC name of [(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (CID 91451033) is [(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.
What is the SMILES notation for [(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The canonical SMILES for [(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is CC(=CCCCC[C@@H](O)C(F)(F)F)C12CCc3cc(NS(=O)(=O)O)ccc3C1CC[C@@]1(C)C2CC[C@@H]1O.
What is the InChIKey of [(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The InChIKey is RGXVDIZUNRQRKX-LXVKIWFTSA-N. The full InChI is InChI=1S/C27H38F3NO5S/c1-17(6-4-3-5-7-24(33)27(28,29)30)26-15-12-18-16-19(31-37(34,35)36)8-9-20(18)21(26)13-14-25(2)22(26)10-11-23(25)32/h6,8-9,16,21-24,31-33H,3-5,7,10-15H2,1-2H3,(H,34,35,36)/t21?,22?,23-,24+,25-,26?/m0/s1.
What are the key properties of [(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
[(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid has a molecular weight of 545.66 g/mol, XLogP of 5.92, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-17-hydroxy-13-methyl-8-[(8R)-9,9,9-trifluoro-8-hydroxynon-2-en-2-yl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is sourced from PubChem (CID 91451033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).