S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate

C31H51BrOS — CID 163069851

IUPACS-[(3S,8R,9R,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] (2R)-2-bromobutanethioate
SMILESCCCCCCCC[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](SC(=O)[C@H](Br)CC)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C31H51BrOS/c1-5-7-8-9-10-11-12-22-14-16-26-25-15-13-23-21-24(34-29(33)28(32)6-2)17-19-31(23,4)27(25)18-20-30(22,26)3/h13,22,24-28H,5-12,14-21H2,1-4H3/t22-,24+,25-,26+,27-,28-,30-,31+/m1/s1
InChIKeyUKWGOBGGUGJZAH-KCJBQRDWSA-N
MW551.72 g/mol
LogP10.12
Rot. Bonds10

About S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate

S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate (PubChem CID 163069851) has the molecular formula C31H51BrOS and a molecular weight of 551.72 g/mol. Its IUPAC name is S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate.

Molecular Properties

Compound NameS-[(3S,8R,9R,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] (2R)-2-bromobutanethioate
PubChem CID163069851
Molecular FormulaC31H51BrOS
Molecular Weight551.72 g/mol
Exact Mass550.28
IUPAC NameS-[(3S,8R,9R,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] (2R)-2-bromobutanethioate
SMILESCCCCCCCC[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](SC(=O)[C@H](Br)CC)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C31H51BrOS/c1-5-7-8-9-10-11-12-22-14-16-26-25-15-13-23-21-24(34-29(33)28(32)6-2)17-19-31(23,4)27(25)18-20-30(22,26)3/h13,22,24-28H,5-12,14-21H2,1-4H3/t22-,24+,25-,26+,27-,28-,30-,31+/m1/s1
InChIKeyUKWGOBGGUGJZAH-KCJBQRDWSA-N
XLogP10.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate with MolForge

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Related Compounds

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
S-[(3S,8S,9S,10R,13R,14S,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] (2R)-2-chloropentanethioate
CID 99568560
S-[(3S,8S,9S,10R,13R,14S,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] (2R)-2-chloro-3-methylbutanethioate
CID 99568580
pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate
CID 135639764
[(3S,8S,9S,10R,13R,14R,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] (2S)-2-bromobutanoate
CID 124898627
S-[(3S,8R,9S,10R,13R,14R,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] benzenecarbothioate
CID 124898824
cyclohexyl [(3R,8R,9R,10R,13R,14R,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]sulfanylformate
CID 129431350
cyclohexyl [(3S,8R,9R,10R,13R,14R,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]sulfanylformate
CID 40736978
(4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate
CID 3319144
[(3S,8S,9S,10R,13R,14R,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] (2R)-2-bromohexanoate
CID 124901090
(3S,8S,9S,10R,13R,14S,17S)-17-hexyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180832

Frequently Asked Questions

What is the IUPAC name of S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate?
The IUPAC name of S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate (CID 163069851) is S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate.
What is the SMILES notation for S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate?
The canonical SMILES for S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate is CCCCCCCC[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](SC(=O)[C@H](Br)CC)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate?
The InChIKey is UKWGOBGGUGJZAH-KCJBQRDWSA-N. The full InChI is InChI=1S/C31H51BrOS/c1-5-7-8-9-10-11-12-22-14-16-26-25-15-13-23-21-24(34-29(33)28(32)6-2)17-19-31(23,4)27(25)18-20-30(22,26)3/h13,22,24-28H,5-12,14-21H2,1-4H3/t22-,24+,25-,26+,27-,28-,30-,31+/m1/s1.
What are the key properties of S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate?
S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate has a molecular weight of 551.72 g/mol, XLogP of 10.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,8R,9R,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] (2R)-2-bromobutanethioate is sourced from PubChem (CID 163069851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).