tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate

C36H50O6S — CID 91698618

IUPACtert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C=O)CC(Sc5ccccc5)C(=O)OC(C)(C)C)[C@@]4(C)C(=O)C[C@@H]32)C1
InChIInChI=1S/C36H50O6S/c1-22(38)41-25-16-17-35(5)24(19-25)12-13-27-29-15-14-28(36(29,6)32(39)20-30(27)35)23(21-37)18-31(33(40)42-34(2,3)4)43-26-10-8-7-9-11-26/h7-11,21,23-25,27-31H,12-20H2,1-6H3/t23-,24?,25-,27-,28+,29-,30-,31?,35-,36+/m0/s1
InChIKeyUGXLCVYDSASYRU-GAFYIUOASA-N
MW610.86 g/mol
LogP7.46
Rot. Bonds8

About tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate

tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate (PubChem CID 91698618) has the molecular formula C36H50O6S and a molecular weight of 610.86 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate
PubChem CID91698618
Molecular FormulaC36H50O6S
Molecular Weight610.86 g/mol
Exact Mass610.33
IUPAC Nametert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C=O)CC(Sc5ccccc5)C(=O)OC(C)(C)C)[C@@]4(C)C(=O)C[C@@H]32)C1
InChIInChI=1S/C36H50O6S/c1-22(38)41-25-16-17-35(5)24(19-25)12-13-27-29-15-14-28(36(29,6)32(39)20-30(27)35)23(21-37)18-31(33(40)42-34(2,3)4)43-26-10-8-7-9-11-26/h7-11,21,23-25,27-31H,12-20H2,1-6H3/t23-,24?,25-,27-,28+,29-,30-,31?,35-,36+/m0/s1
InChIKeyUGXLCVYDSASYRU-GAFYIUOASA-N
XLogP7.46
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate?
The IUPAC name of tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate (CID 91698618) is tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate.
What is the SMILES notation for tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate?
The canonical SMILES for tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C=O)CC(Sc5ccccc5)C(=O)OC(C)(C)C)[C@@]4(C)C(=O)C[C@@H]32)C1.
What is the InChIKey of tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate?
The InChIKey is UGXLCVYDSASYRU-GAFYIUOASA-N. The full InChI is InChI=1S/C36H50O6S/c1-22(38)41-25-16-17-35(5)24(19-25)12-13-27-29-15-14-28(36(29,6)32(39)20-30(27)35)23(21-37)18-31(33(40)42-34(2,3)4)43-26-10-8-7-9-11-26/h7-11,21,23-25,27-31H,12-20H2,1-6H3/t23-,24?,25-,27-,28+,29-,30-,31?,35-,36+/m0/s1.
What are the key properties of tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate?
tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate has a molecular weight of 610.86 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(3S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2-phenylsulfanylpentanoate is sourced from PubChem (CID 91698618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).