S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate

C30H52OS — CID 99568562

IUPACS-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H52OS/c1-5-7-8-9-10-11-12-22-14-16-26-25-15-13-23-21-24(32-28(31)6-2)17-19-30(23,4)27(25)18-20-29(22,26)3/h22-27H,5-21H2,1-4H3/t22-,23-,24-,25-,26-,27-,29+,30-/m0/s1
InChIKeyZTCKLNAEULJWDY-JNEKNKNSSA-N
MW460.81 g/mol
LogP9.43
Rot. Bonds9

About S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate

S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate (PubChem CID 99568562) has the molecular formula C30H52OS and a molecular weight of 460.81 g/mol. Its IUPAC name is S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate.

Molecular Properties

Compound NameS-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate
PubChem CID99568562
Molecular FormulaC30H52OS
Molecular Weight460.81 g/mol
Exact Mass460.37
IUPAC NameS-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H52OS/c1-5-7-8-9-10-11-12-22-14-16-26-25-15-13-23-21-24(32-28(31)6-2)17-19-30(23,4)27(25)18-20-29(22,26)3/h22-27H,5-21H2,1-4H3/t22-,23-,24-,25-,26-,27-,29+,30-/m0/s1
InChIKeyZTCKLNAEULJWDY-JNEKNKNSSA-N
XLogP9.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.81
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate with MolForge

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Related Compounds

3-ethyl-17-hexyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 178033741
(2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 177471549
(1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 118666734
N-[4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]undecan-1-amine
CID 155188376
(8S,10S,13R,17S)-10,13-dimethyl-17-octyl-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 134866135
4-[(5S,8S,10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-nonadecylbutanamide
CID 146539574
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 67720240
4-[(3R,5R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145414536
S-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanethioate
CID 124898258
S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanethioate
CID 124901861
2,6,18-trimethyl-17-octyl-5-oxa-7-oxoniapentacyclo[11.7.0.02,10.04,8.014,18]icos-6-ene
CID 134971851

Frequently Asked Questions

What is the IUPAC name of S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate?
The IUPAC name of S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate (CID 99568562) is S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate.
What is the SMILES notation for S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate?
The canonical SMILES for S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate is CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate?
The InChIKey is ZTCKLNAEULJWDY-JNEKNKNSSA-N. The full InChI is InChI=1S/C30H52OS/c1-5-7-8-9-10-11-12-22-14-16-26-25-15-13-23-21-24(32-28(31)6-2)17-19-30(23,4)27(25)18-20-29(22,26)3/h22-27H,5-21H2,1-4H3/t22-,23-,24-,25-,26-,27-,29+,30-/m0/s1.
What are the key properties of S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate?
S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate has a molecular weight of 460.81 g/mol, XLogP of 9.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate is sourced from PubChem (CID 99568562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).