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

C35H44O14 — CID 10876199

IUPACmethyl (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
SMILESCOC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCc5cc(OC(C)=O)ccc5[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H44O14/c1-16(36)43-22-9-11-23-21(14-22)8-10-25-24(23)12-13-35(6)26(25)15-27(32(35)47-20(5)40)48-34-31(46-19(4)39)29(45-18(3)38)28(44-17(2)37)30(49-34)33(41)42-7/h9,11,14,24-32,34H,8,10,12-13,15H2,1-7H3/t24-,25-,26+,27-,28+,29+,30+,31-,32+,34-,35+/m1/s1
InChIKeyIDKGQFXRSTWKCD-JEPKEJRESA-N
MW688.72 g/mol
LogP3.09
Rot. Bonds8

About 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

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 (PubChem CID 10876199) has the molecular formula C35H44O14 and a molecular weight of 688.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10876199
Molecular FormulaC35H44O14
Molecular Weight688.72 g/mol
Exact Mass688.27
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCc5cc(OC(C)=O)ccc5[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H44O14/c1-16(36)43-22-9-11-23-21(14-22)8-10-25-24(23)12-13-35(6)26(25)15-27(32(35)47-20(5)40)48-34-31(46-19(4)39)29(45-18(3)38)28(44-17(2)37)30(49-34)33(41)42-7/h9,11,14,24-32,34H,8,10,12-13,15H2,1-7H3/t24-,25-,26+,27-,28+,29+,30+,31-,32+,34-,35+/m1/s1
InChIKeyIDKGQFXRSTWKCD-JEPKEJRESA-N
XLogP3.09
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.72
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(8S,9R,13S,14R,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 11869632
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
[(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] benzoate
CID 22298947
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261
[(8R,9S,13S,14S,16R,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 656637
[(8S,9R,13S,14S,16S,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 163043177
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
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]oxane-2-carboxylate
CID 14016218
[(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
[(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 101281747
[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22296768
[(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 19589886

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCc5cc(OC(C)=O)ccc5[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is IDKGQFXRSTWKCD-JEPKEJRESA-N. The full InChI is InChI=1S/C35H44O14/c1-16(36)43-22-9-11-23-21(14-22)8-10-25-24(23)12-13-35(6)26(25)15-27(32(35)47-20(5)40)48-34-31(46-19(4)39)29(45-18(3)38)28(44-17(2)37)30(49-34)33(41)42-7/h9,11,14,24-32,34H,8,10,12-13,15H2,1-7H3/t24-,25-,26+,27-,28+,29+,30+,31-,32+,34-,35+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 688.72 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10876199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).