(2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
C52H90O25 — CID 118241636
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCO[C@@H]4OC(CO)[C@@H](O[C@H]5OC(CO)[C@@H](O)C(O)[C@@H]5O)C(O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCCO[C@@H]3OC(CO)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)C(O)[C@@H]3O)[C@]12C
InChIInChI=1S/C52H90O25/c1-5-6-22(2)25-7-8-26-34-27(17-33(52(25,26)4)69-12-14-71-48-44(67)40(63)46(32(21-56)75-48)77-50-42(65)38(61)36(59)30(19-54)73-50)51(3)10-9-24(57)15-23(51)16-28(34)68-11-13-70-47-43(66)39(62)45(31(20-55)74-47)76-49-41(64)37(60)35(58)29(18-53)72-49/h22-50,53-67H,5-21H2,1-4H3/t22-,23+,24-,25-,26+,27+,28-,29?,30?,31?,32?,33+,34+,35-,36-,37?,38+,39?,40?,41+,42?,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-/m1/s1
InChIKeyABNGEQFJRJZUQC-QXCPKPSLSA-N
MW1115.27 g/mol
LogP-4.29
Rot. Bonds21
About (2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
(2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118241636) has the molecular formula C52H90O25 and a molecular weight of 1115.27 g/mol. Its IUPAC name is (2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
Molecular Properties
| Compound Name | (2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| PubChem CID | 118241636 |
| Molecular Formula | C52H90O25 |
| Molecular Weight | 1115.27 g/mol |
| Exact Mass | 1114.58 |
| IUPAC Name | (2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES | CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCO[C@@H]4OC(CO)[C@@H](O[C@H]5OC(CO)[C@@H](O)C(O)[C@@H]5O)C(O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCCO[C@@H]3OC(CO)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)C(O)[C@@H]3O)[C@]12C |
| InChI | InChI=1S/C52H90O25/c1-5-6-22(2)25-7-8-26-34-27(17-33(52(25,26)4)69-12-14-71-48-44(67)40(63)46(32(21-56)75-48)77-50-42(65)38(61)36(59)30(19-54)73-50)51(3)10-9-24(57)15-23(51)16-28(34)68-11-13-70-47-43(66)39(62)45(31(20-55)74-47)76-49-41(64)37(60)35(58)29(18-53)72-49/h22-50,53-67H,5-21H2,1-4H3/t22-,23+,24-,25-,26+,27+,28-,29?,30?,31?,32?,33+,34+,35-,36-,37?,38+,39?,40?,41+,42?,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-/m1/s1 |
| InChIKey | ABNGEQFJRJZUQC-QXCPKPSLSA-N |
| XLogP | -4.29 |
| TPSA | 395.75 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 77 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1115.27 |
| LogP ≤ 5 | -4.29 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 118241636) is (2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCO[C@@H]4OC(CO)[C@@H](O[C@H]5OC(CO)[C@@H](O)C(O)[C@@H]5O)C(O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCCO[C@@H]3OC(CO)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)C(O)[C@@H]3O)[C@]12C.
What is the InChIKey of (2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ABNGEQFJRJZUQC-QXCPKPSLSA-N. The full InChI is InChI=1S/C52H90O25/c1-5-6-22(2)25-7-8-26-34-27(17-33(52(25,26)4)69-12-14-71-48-44(67)40(63)46(32(21-56)75-48)77-50-42(65)38(61)36(59)30(19-54)73-50)51(3)10-9-24(57)15-23(51)16-28(34)68-11-13-70-47-43(66)39(62)45(31(20-55)74-47)76-49-41(64)37(60)35(58)29(18-53)72-49/h22-50,53-67H,5-21H2,1-4H3/t22-,23+,24-,25-,26+,27+,28-,29?,30?,31?,32?,33+,34+,35-,36-,37?,38+,39?,40?,41+,42?,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-/m1/s1.
What are the key properties of (2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1115.27 g/mol, XLogP of -4.29, 21 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118241636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 118241636 — identifiers, structure, computed properties (public domain)
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