(2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C35H52O11 — CID 162980948

About (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

(2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 162980948) has the molecular formula C35H52O11 and a molecular weight of 648.79 g/mol. Its IUPAC name is (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 162980948
• Molecular Formula: C35H52O11
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.35
• IUPAC Name: (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: CC(C)[C@@](O)([C@H](C)O)[C@H]1C=C([C@H]2[C@H](O)C[C@H]3C4=CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)C4=CC[C@@]32C)C(=O)O1
• InChI: InChI=1S/C35H52O11/c1-16(2)35(43,17(3)37)26-13-21(31(42)46-26)27-24(38)14-23-20-7-6-18-12-19(8-10-33(18,4)22(20)9-11-34(23,27)5)44-32-30(41)29(40)28(39)25(15-36)45-32/h7,9,13,16-19,23-30,32,36-41,43H,6,8,10-12,14-15H2,1-5H3/t17-,18+,19-,23-,24+,25+,26+,27-,28+,29+,30-,32+,33-,34-,35+/m0/s1
• InChIKey: WZBLRWPHTJMQRG-ZZIXARNDSA-N
• XLogP: 1.26
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.79
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 162980948) is (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CC(C)[C@@](O)([C@H](C)O)[C@H]1C=C([C@H]2[C@H](O)C[C@H]3C4=CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)C4=CC[C@@]32C)C(=O)O1.

What is the InChIKey of (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is WZBLRWPHTJMQRG-ZZIXARNDSA-N. The full InChI is InChI=1S/C35H52O11/c1-16(2)35(43,17(3)37)26-13-21(31(42)46-26)27-24(38)14-23-20-7-6-18-12-19(8-10-33(18,4)22(20)9-11-34(23,27)5)44-32-30(41)29(40)28(39)25(15-36)45-32/h7,9,13,16-19,23-30,32,36-41,43H,6,8,10-12,14-15H2,1-5H3/t17-,18+,19-,23-,24+,25+,26+,27-,28+,29+,30-,32+,33-,34-,35+/m0/s1.

What are the key properties of (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

(2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 648.79 g/mol, XLogP of 1.26, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 162980948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).