O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate

C36H54O2S2 — CID 10793410

IUPACO-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)SCC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H54O2S2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-22-28(18-20-35(27,4)32(29)19-21-36(30,31)5)38-34(39)40-23-33(37)26-12-7-6-8-13-26/h6-8,12-13,24-25,27-32H,9-11,14-23H2,1-5H3/t25-,27+,28+,29+,30-,31+,32+,35+,36-/m1/s1
InChIKeyDAHBYEOLRSMPCJ-HFXIOGIPSA-N
MW582.96 g/mol
LogP10.39
Rot. Bonds9

About O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate

O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate (PubChem CID 10793410) has the molecular formula C36H54O2S2 and a molecular weight of 582.96 g/mol. Its IUPAC name is O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate
PubChem CID10793410
Molecular FormulaC36H54O2S2
Molecular Weight582.96 g/mol
Exact Mass582.36
IUPAC NameO-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)SCC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H54O2S2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-22-28(18-20-35(27,4)32(29)19-21-36(30,31)5)38-34(39)40-23-33(37)26-12-7-6-8-13-26/h6-8,12-13,24-25,27-32H,9-11,14-23H2,1-5H3/t25-,27+,28+,29+,30-,31+,32+,35+,36-/m1/s1
InChIKeyDAHBYEOLRSMPCJ-HFXIOGIPSA-N
XLogP10.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.96
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate?
The IUPAC name of O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate (CID 10793410) is O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate.
What is the SMILES notation for O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate?
The canonical SMILES for O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)SCC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate?
The InChIKey is DAHBYEOLRSMPCJ-HFXIOGIPSA-N. The full InChI is InChI=1S/C36H54O2S2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-22-28(18-20-35(27,4)32(29)19-21-36(30,31)5)38-34(39)40-23-33(37)26-12-7-6-8-13-26/h6-8,12-13,24-25,27-32H,9-11,14-23H2,1-5H3/t25-,27+,28+,29+,30-,31+,32+,35+,36-/m1/s1.
What are the key properties of O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate?
O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate has a molecular weight of 582.96 g/mol, XLogP of 10.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3S,5S,8R,9S,10S,13R,14S,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-yl] phenacylsulfanylmethanethioate is sourced from PubChem (CID 10793410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).