[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate

C31H51F3O2S — CID 175552303

IUPAC[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate
SMILESCC(C)=CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(OS(=O)C(F)(F)F)CCC4(C)C3CCC12C
InChIInChI=1S/C31H51F3O2S/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(36-37(35)31(32,33)34)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-26H,9,11-19H2,1-8H3
InChIKeyBYEWJXQQSLDMKG-UHFFFAOYSA-N
MW544.81 g/mol
LogP9.62
Rot. Bonds6

About [4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate

[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate (PubChem CID 175552303) has the molecular formula C31H51F3O2S and a molecular weight of 544.81 g/mol. Its IUPAC name is [4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate.

Molecular Properties

Compound Name[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate
PubChem CID175552303
Molecular FormulaC31H51F3O2S
Molecular Weight544.81 g/mol
Exact Mass544.36
IUPAC Name[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate
SMILESCC(C)=CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(OS(=O)C(F)(F)F)CCC4(C)C3CCC12C
InChIInChI=1S/C31H51F3O2S/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(36-37(35)31(32,33)34)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-26H,9,11-19H2,1-8H3
InChIKeyBYEWJXQQSLDMKG-UHFFFAOYSA-N
XLogP9.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.81
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate with MolForge

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Related Compounds

5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine
CID 58289385
[(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22211597
3,4,4,10,13-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 147667311
(3S,5R,8R,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162930597
2-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,4-diamine
CID 58069123
[(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101239055
[(8R)-7,7,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 6427334
(3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal
CID 89137191
(3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70682451
(1R,3S,6S,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162953298
[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837667
[(1S,3R,8R,12S,15R)-7,7,12,16-tetramethyl-15-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 71056812

Frequently Asked Questions

What is the IUPAC name of [4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate?
The IUPAC name of [4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate (CID 175552303) is [4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate.
What is the SMILES notation for [4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate?
The canonical SMILES for [4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate is CC(C)=CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(OS(=O)C(F)(F)F)CCC4(C)C3CCC12C.
What is the InChIKey of [4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate?
The InChIKey is BYEWJXQQSLDMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51F3O2S/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(36-37(35)31(32,33)34)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-26H,9,11-19H2,1-8H3.
What are the key properties of [4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate?
[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate has a molecular weight of 544.81 g/mol, XLogP of 9.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfinate is sourced from PubChem (CID 175552303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).