S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate

C30H50OS — CID 565448

IUPACS-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate
SMILESCC(=O)SCC1=CCC2CCC3C(CCC4(C)C(C(C)CCCC(C)C)CCC34)C2(C)C1
InChIInChI=1S/C30H50OS/c1-20(2)8-7-9-21(3)26-14-15-27-25-13-12-24-11-10-23(19-32-22(4)31)18-30(24,6)28(25)16-17-29(26,27)5/h10,20-21,24-28H,7-9,11-19H2,1-6H3
InChIKeyVFWCTYXSVGECFG-UHFFFAOYSA-N
MW458.80 g/mol
LogP8.92
Rot. Bonds7

About S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate

S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate (PubChem CID 565448) has the molecular formula C30H50OS and a molecular weight of 458.80 g/mol. Its IUPAC name is S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate
PubChem CID565448
Molecular FormulaC30H50OS
Molecular Weight458.80 g/mol
Exact Mass458.36
IUPAC NameS-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate
SMILESCC(=O)SCC1=CCC2CCC3C(CCC4(C)C(C(C)CCCC(C)C)CCC34)C2(C)C1
InChIInChI=1S/C30H50OS/c1-20(2)8-7-9-21(3)26-14-15-27-25-13-12-24-11-10-23(19-32-22(4)31)18-30(24,6)28(25)16-17-29(26,27)5/h10,20-21,24-28H,7-9,11-19H2,1-6H3
InChIKeyVFWCTYXSVGECFG-UHFFFAOYSA-N
XLogP8.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.80
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate with MolForge

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Related Compounds

[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methanol
CID 557172
N-[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 126611446
N-[(3S,5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 11877535
(3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde
CID 11675386
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447
(3R,5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45044206
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
(3R,5S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 2780732
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(3aR,3bR,5aR,6R,8aS,8bR,10aR)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]indol-1-ium
CID 11872015
(3aR,3bR,5aR,6R,8aS,8bR,10aR)-3a,5a-dimethyl-6-[(2S)-6-methylheptan-2-yl]-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]indol-1-ium
CID 11872017

Frequently Asked Questions

What is the IUPAC name of S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate (CID 565448) is S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate is CC(=O)SCC1=CCC2CCC3C(CCC4(C)C(C(C)CCCC(C)C)CCC34)C2(C)C1.
What is the InChIKey of S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate?
The InChIKey is VFWCTYXSVGECFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50OS/c1-20(2)8-7-9-21(3)26-14-15-27-25-13-12-24-11-10-23(19-32-22(4)31)18-30(24,6)28(25)16-17-29(26,27)5/h10,20-21,24-28H,7-9,11-19H2,1-6H3.
What are the key properties of S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate?
S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate has a molecular weight of 458.80 g/mol, XLogP of 8.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methyl] ethanethioate is sourced from PubChem (CID 565448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).