[(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

C31H51BrO2 — CID 124898627

IUPAC[(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
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Br)CC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H51BrO2/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
InChIKeyGBVDXIUBLNGDMK-NDFSOEDJSA-N
MW535.65 g/mol
LogP9.40
Rot. Bonds10

About [(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

[(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 (PubChem CID 124898627) has the molecular formula C31H51BrO2 and a molecular weight of 535.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124898627
Molecular FormulaC31H51BrO2
Molecular Weight535.65 g/mol
Exact Mass534.31
IUPAC Name[(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
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Br)CC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H51BrO2/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
InChIKeyGBVDXIUBLNGDMK-NDFSOEDJSA-N
XLogP9.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 59.40
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'}

Analyze [(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 with MolForge

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Related Compounds

[(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,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] 2-methylbut-2-enoate
CID 171154011
[(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] (Z)-2-methylbut-2-enoate
CID 126418247
[(3S,8R,9R,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] propanoate
CID 163069778
(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate
CID 3413887
[(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] nonanoate
CID 124905867
[(3S,8R,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-phenoxybutanoate
CID 163070347
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
[(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] (E)-3-chloro-2-methylbut-2-enoate
CID 129440458
[(3S,8S,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] phenyl carbonate
CID 162873801
[(3S,8R,9R,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] 2-cyclohexylacetate
CID 163044188
[(3S,8S,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] adamantane-1-carboxylate
CID 124904167

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](Br)CC)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is GBVDXIUBLNGDMK-NDFSOEDJSA-N. The full InChI is InChI=1S/C31H51BrO2/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 [(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?
[(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 has a molecular weight of 535.65 g/mol, XLogP of 9.40, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124898627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).