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

C41H72OS — CID 124901861

IUPACS-[(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
SMILESCCCCCCCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H](CCCCCCCC)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C41H72OS/c1-5-7-9-11-13-14-15-16-17-19-21-23-39(42)43-35-28-30-41(4)34(32-35)24-26-36-37-27-25-33(22-20-18-12-10-8-6-2)40(37,3)31-29-38(36)41/h24,33,35-38H,5-23,25-32H2,1-4H3/t33-,35-,36-,37+,38-,40+,41-/m0/s1
InChIKeyBNRZTAGSLUXWEY-NVRPYQQASA-N
MW613.09 g/mol
LogP13.65
Rot. Bonds20

About 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

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 (PubChem CID 124901861) has the molecular formula C41H72OS and a molecular weight of 613.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[(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
PubChem CID124901861
Molecular FormulaC41H72OS
Molecular Weight613.09 g/mol
Exact Mass612.53
IUPAC NameS-[(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
SMILESCCCCCCCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H](CCCCCCCC)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C41H72OS/c1-5-7-9-11-13-14-15-16-17-19-21-23-39(42)43-35-28-30-41(4)34(32-35)24-26-36-37-27-25-33(22-20-18-12-10-8-6-2)40(37,3)31-29-38(36)41/h24,33,35-38H,5-23,25-32H2,1-4H3/t33-,35-,36-,37+,38-,40+,41-/m0/s1
InChIKeyBNRZTAGSLUXWEY-NVRPYQQASA-N
XLogP13.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.09
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,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
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
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,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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H](CCCCCCCC)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 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?
The InChIKey is BNRZTAGSLUXWEY-NVRPYQQASA-N. The full InChI is InChI=1S/C41H72OS/c1-5-7-9-11-13-14-15-16-17-19-21-23-39(42)43-35-28-30-41(4)34(32-35)24-26-36-37-27-25-33(22-20-18-12-10-8-6-2)40(37,3)31-29-38(36)41/h24,33,35-38H,5-23,25-32H2,1-4H3/t33-,35-,36-,37+,38-,40+,41-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 613.09 g/mol, XLogP of 13.65, 20 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,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 is sourced from PubChem (CID 124901861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).