(2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C40H70O15 — CID 118241643

About (2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118241643) has the molecular formula C40H70O15 and a molecular weight of 790.98 g/mol. Its IUPAC name is (2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 118241643
• Molecular Formula: C40H70O15
• Molecular Weight: 790.98 g/mol
• Exact Mass: 790.47
• IUPAC Name: (2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-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(O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(OCCO[C@@H]3OC(CO)[C@@H](O)C(O)C3O)[C@]12C
• InChI: InChI=1S/C40H70O15/c1-5-6-20(2)23-7-8-24-30-25(17-29(40(23,24)4)51-12-14-53-38-36(49)34(47)32(45)28(19-42)55-38)39(3)10-9-22(43)15-21(39)16-26(30)50-11-13-52-37-35(48)33(46)31(44)27(18-41)54-37/h20-38,41-49H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25+,26-,27?,28?,29?,30+,31-,32-,33?,34?,35+,36?,37-,38-,39+,40-/m1/s1
• InChIKey: MWLSJJTZWRJPNR-WVHFXPBGSA-N
• XLogP: 0.07
• TPSA: 237.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.98
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 118241643) is (2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-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(O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(OCCO[C@@H]3OC(CO)[C@@H](O)C(O)C3O)[C@]12C.

What is the InChIKey of (2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is MWLSJJTZWRJPNR-WVHFXPBGSA-N. The full InChI is InChI=1S/C40H70O15/c1-5-6-20(2)23-7-8-24-30-25(17-29(40(23,24)4)51-12-14-53-38-36(49)34(47)32(45)28(19-42)55-38)39(3)10-9-22(43)15-21(39)16-26(30)50-11-13-52-37-35(48)33(46)31(44)27(18-41)54-37/h20-38,41-49H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25+,26-,27?,28?,29?,30+,31-,32-,33?,34?,35+,36?,37-,38-,39+,40-/m1/s1.

What are the key properties of (2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 790.98 g/mol, XLogP of 0.07, 15 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118241643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).