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

C32H53ClOS — CID 99568560

IUPACS-[(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
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)CCC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H53ClOS/c1-5-7-8-9-10-11-13-23-15-17-27-26-16-14-24-22-25(35-30(34)29(33)12-6-2)18-20-32(24,4)28(26)19-21-31(23,27)3/h14,23,25-29H,5-13,15-22H2,1-4H3/t23-,25-,26-,27-,28-,29+,31+,32-/m0/s1
InChIKeyILSFDWKMTIXYBP-VNDOOHGZSA-N
MW521.30 g/mol
LogP10.35
Rot. Bonds11

About 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

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 (PubChem CID 99568560) has the molecular formula C32H53ClOS and a molecular weight of 521.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[(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
PubChem CID99568560
Molecular FormulaC32H53ClOS
Molecular Weight521.30 g/mol
Exact Mass520.35
IUPAC NameS-[(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
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)CCC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H53ClOS/c1-5-7-8-9-10-11-13-23-15-17-27-26-16-14-24-22-25(35-30(34)29(33)12-6-2)18-20-32(24,4)28(26)19-21-31(23,27)3/h14,23,25-29H,5-13,15-22H2,1-4H3/t23-,25-,26-,27-,28-,29+,31+,32-/m0/s1
InChIKeyILSFDWKMTIXYBP-VNDOOHGZSA-N
XLogP10.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.30
LogP ≤ 510.35
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,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 with MolForge

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Related Compounds

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
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
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
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
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
S-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-chloroheptanethioate
CID 124904014
(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,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
[4-[hydroxy(oxido)amino]phenyl] [(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]sulfanylformate
CID 163151385

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](Cl)CCC)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is ILSFDWKMTIXYBP-VNDOOHGZSA-N. The full InChI is InChI=1S/C32H53ClOS/c1-5-7-8-9-10-11-13-23-15-17-27-26-16-14-24-22-25(35-30(34)29(33)12-6-2)18-20-32(24,4)28(26)19-21-31(23,27)3/h14,23,25-29H,5-13,15-22H2,1-4H3/t23-,25-,26-,27-,28-,29+,31+,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 521.30 g/mol, XLogP of 10.35, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99568560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).