methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate

C39H58O6SSi — CID 14352481

IUPACmethyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate
SMILESCOC(=O)[C@@H](C/C(=C/O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)Sc1ccccc1
InChIInChI=1S/C39H58O6SSi/c1-25(40)45-28-19-20-38(5)27(22-28)15-16-30-32-18-17-31(39(32,6)35(41)23-33(30)38)26(24-44-47(8,9)37(2,3)4)21-34(36(42)43-7)46-29-13-11-10-12-14-29/h10-14,24,27-28,30-34H,15-23H2,1-9H3/b26-24-/t27-,28+,30+,31-,32+,33+,34-,38+,39-/m1/s1
InChIKeyOLWPZXQUVKKHOC-YZARNAHOSA-N
MW683.04 g/mol
LogP9.39
Rot. Bonds9

About methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate

methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate (PubChem CID 14352481) has the molecular formula C39H58O6SSi and a molecular weight of 683.04 g/mol. Its IUPAC name is methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate.

Molecular Properties

Compound Namemethyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate
PubChem CID14352481
Molecular FormulaC39H58O6SSi
Molecular Weight683.04 g/mol
Exact Mass682.37
IUPAC Namemethyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate
SMILESCOC(=O)[C@@H](C/C(=C/O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)Sc1ccccc1
InChIInChI=1S/C39H58O6SSi/c1-25(40)45-28-19-20-38(5)27(22-28)15-16-30-32-18-17-31(39(32,6)35(41)23-33(30)38)26(24-44-47(8,9)37(2,3)4)21-34(36(42)43-7)46-29-13-11-10-12-14-29/h10-14,24,27-28,30-34H,15-23H2,1-9H3/b26-24-/t27-,28+,30+,31-,32+,33+,34-,38+,39-/m1/s1
InChIKeyOLWPZXQUVKKHOC-YZARNAHOSA-N
XLogP9.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.04
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate?
The IUPAC name of methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate (CID 14352481) is methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate.
What is the SMILES notation for methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate?
The canonical SMILES for methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate is COC(=O)[C@@H](C/C(=C/O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)Sc1ccccc1.
What is the InChIKey of methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate?
The InChIKey is OLWPZXQUVKKHOC-YZARNAHOSA-N. The full InChI is InChI=1S/C39H58O6SSi/c1-25(40)45-28-19-20-38(5)27(22-28)15-16-30-32-18-17-31(39(32,6)35(41)23-33(30)38)26(24-44-47(8,9)37(2,3)4)21-34(36(42)43-7)46-29-13-11-10-12-14-29/h10-14,24,27-28,30-34H,15-23H2,1-9H3/b26-24-/t27-,28+,30+,31-,32+,33+,34-,38+,39-/m1/s1.
What are the key properties of methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate?
methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate has a molecular weight of 683.04 g/mol, XLogP of 9.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2R)-4-[(3S,5R,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-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate is sourced from PubChem (CID 14352481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).