methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate

C35H42O12 — CID 46783008

IUPACmethyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate
SMILESC#C[C@@]1(O[C@H]2OC(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C35H42O12/c1-8-35(47-33-31(45-21(5)39)29(44-20(4)38)28(43-19(3)37)30(46-33)32(40)41-7)16-14-27-26-11-9-22-17-23(42-18(2)36)10-12-24(22)25(26)13-15-34(27,35)6/h1,10,12,17,25-31,33H,9,11,13-16H2,2-7H3/t25-,26-,27+,28-,29-,30?,31-,33-,34+,35-/m1/s1
InChIKeyWSARSYAEMGZMDS-TVJZMOOESA-N
MW654.71 g/mol
LogP3.55
Rot. Bonds7

About methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate

methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate (PubChem CID 46783008) has the molecular formula C35H42O12 and a molecular weight of 654.71 g/mol. Its IUPAC name is methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate
PubChem CID46783008
Molecular FormulaC35H42O12
Molecular Weight654.71 g/mol
Exact Mass654.27
IUPAC Namemethyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate
SMILESC#C[C@@]1(O[C@H]2OC(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C35H42O12/c1-8-35(47-33-31(45-21(5)39)29(44-20(4)38)28(43-19(3)37)30(46-33)32(40)41-7)16-14-27-26-11-9-22-17-23(42-18(2)36)10-12-24(22)25(26)13-15-34(27,35)6/h1,10,12,17,25-31,33H,9,11,13-16H2,2-7H3/t25-,26-,27+,28-,29-,30?,31-,33-,34+,35-/m1/s1
InChIKeyWSARSYAEMGZMDS-TVJZMOOESA-N
XLogP3.55
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.71
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
CID 46781505
[(8R,9R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 7076037
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylate
CID 10876199
(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
CID 3716908
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
[(8S,9S,13S,14S,17S)-13,17-dimethyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 174178364
[(8S,9R,11S,13R,14R,17R)-17-acetyloxy-17-ethynyl-11-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129425026
[(7S,8R,9S,13S,14S,17R)-3,17-diacetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate
CID 22796237
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249
[(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 174178372

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate?
The IUPAC name of methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate (CID 46783008) is methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate?
The canonical SMILES for methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate is C#C[C@@]1(O[C@H]2OC(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C.
What is the InChIKey of methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate?
The InChIKey is WSARSYAEMGZMDS-TVJZMOOESA-N. The full InChI is InChI=1S/C35H42O12/c1-8-35(47-33-31(45-21(5)39)29(44-20(4)38)28(43-19(3)37)30(46-33)32(40)41-7)16-14-27-26-11-9-22-17-23(42-18(2)36)10-12-24(22)25(26)13-15-34(27,35)6/h1,10,12,17,25-31,33H,9,11,13-16H2,2-7H3/t25-,26-,27+,28-,29-,30?,31-,33-,34+,35-/m1/s1.
What are the key properties of methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate?
methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate has a molecular weight of 654.71 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 46783008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).