2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

C29H44O10 — CID 16757498

About 2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one (PubChem CID 16757498) has the molecular formula C29H44O10 and a molecular weight of 552.66 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
• PubChem CID: 16757498
• Molecular Formula: C29H44O10
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.29
• IUPAC Name: 2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
• SMILES: CO[C@H]1C[C@@](O)([C@@](C)(O)C2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)[C@@H](O)CCC(=O)[C@]34C)[C@]12O
• InChI: InChI=1S/C29H44O10/c1-14-11-21(39-23(33)15(14)2)26(5,34)27(35)13-22(38-6)28(36)17-12-20(32)29(37)19(31)8-7-18(30)25(29,4)16(17)9-10-24(27,28)3/h16-17,19-22,31-32,34-37H,7-13H2,1-6H3/t16-,17+,19-,20+,21?,22-,24+,25-,26-,27-,28-,29-/m0/s1
• InChIKey: GLIWPQHNZJTEGA-XZRCLNNGSA-N
• XLogP: 0.53
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one?

The IUPAC name of 2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one (CID 16757498) is 2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one.

What is the SMILES notation for 2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one?

The canonical SMILES for 2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one is CO[C@H]1C[C@@](O)([C@@](C)(O)C2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)[C@@H](O)CCC(=O)[C@]34C)[C@]12O.

What is the InChIKey of 2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one?

The InChIKey is GLIWPQHNZJTEGA-XZRCLNNGSA-N. The full InChI is InChI=1S/C29H44O10/c1-14-11-21(39-23(33)15(14)2)26(5,34)27(35)13-22(38-6)28(36)17-12-20(32)29(37)19(31)8-7-18(30)25(29,4)16(17)9-10-24(27,28)3/h16-17,19-22,31-32,34-37H,7-13H2,1-6H3/t16-,17+,19-,20+,21?,22-,24+,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of 2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one?

2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one has a molecular weight of 552.66 g/mol, XLogP of 0.53, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 16757498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).