(3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C32H45F3O4S — CID 134451989

IUPAC(3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CCC2C(=CCC3C2CCC2(C)C3CC[C@@H]2CCC(CC(O)C(F)(F)F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C32H45F3O4S/c1-3-31(37)18-16-25-21(20-31)9-13-27-26(25)15-17-30(2)22(11-14-28(27)30)10-12-24(19-29(36)32(33,34)35)40(38,39)23-7-5-4-6-8-23/h4-9,22,24-29,36-37H,3,10-20H2,1-2H3/t22-,24?,25?,26?,27?,28?,29?,30?,31-/m0/s1
InChIKeyZZQZBHBMIPORIJ-HDXPYWMRSA-N
MW582.77 g/mol
LogP7.25
Rot. Bonds8

About (3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 134451989) has the molecular formula C32H45F3O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is (3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID134451989
Molecular FormulaC32H45F3O4S
Molecular Weight582.77 g/mol
Exact Mass582.30
IUPAC Name(3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CCC2C(=CCC3C2CCC2(C)C3CC[C@@H]2CCC(CC(O)C(F)(F)F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C32H45F3O4S/c1-3-31(37)18-16-25-21(20-31)9-13-27-26(25)15-17-30(2)22(11-14-28(27)30)10-12-24(19-29(36)32(33,34)35)40(38,39)23-7-5-4-6-8-23/h4-9,22,24-29,36-37H,3,10-20H2,1-2H3/t22-,24?,25?,26?,27?,28?,29?,30?,31-/m0/s1
InChIKeyZZQZBHBMIPORIJ-HDXPYWMRSA-N
XLogP7.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 134451989) is (3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CCC2C(=CCC3C2CCC2(C)C3CC[C@@H]2CCC(CC(O)C(F)(F)F)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is ZZQZBHBMIPORIJ-HDXPYWMRSA-N. The full InChI is InChI=1S/C32H45F3O4S/c1-3-31(37)18-16-25-21(20-31)9-13-27-26(25)15-17-30(2)22(11-14-28(27)30)10-12-24(19-29(36)32(33,34)35)40(38,39)23-7-5-4-6-8-23/h4-9,22,24-29,36-37H,3,10-20H2,1-2H3/t22-,24?,25?,26?,27?,28?,29?,30?,31-/m0/s1.
What are the key properties of (3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 582.77 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxyhexyl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134451989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).