[(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

C38H60O12 — CID 162908671

About [(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

[(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate (PubChem CID 162908671) has the molecular formula C38H60O12 and a molecular weight of 708.89 g/mol. Its IUPAC name is [(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
• PubChem CID: 162908671
• Molecular Formula: C38H60O12
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.41
• IUPAC Name: [(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
• SMILES: CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C
• InChI: InChI=1S/C38H60O12/c1-19(40)50-33(2,3)13-12-26(42)38(9,47)30-22(41)17-37(8)25-11-10-20-21(35(25,6)14-15-36(30,37)7)16-23(31(46)34(20,4)5)48-32-29(45)28(44)27(43)24(18-39)49-32/h10,12-13,21-25,27-32,39,41,43-47H,11,14-18H2,1-9H3/t21-,22-,23+,24-,25-,27-,28+,29-,30+,31+,32-,35+,36-,37+,38+/m1/s1
• InChIKey: ZLUIHTATYXYJBC-BEEBIFCQSA-N
• XLogP: 1.94
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate?

The IUPAC name of [(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate (CID 162908671) is [(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate.

What is the SMILES notation for [(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate?

The canonical SMILES for [(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate is CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C.

What is the InChIKey of [(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate?

The InChIKey is ZLUIHTATYXYJBC-BEEBIFCQSA-N. The full InChI is InChI=1S/C38H60O12/c1-19(40)50-33(2,3)13-12-26(42)38(9,47)30-22(41)17-37(8)25-11-10-20-21(35(25,6)14-15-36(30,37)7)16-23(31(46)34(20,4)5)48-32-29(45)28(44)27(43)24(18-39)49-32/h10,12-13,21-25,27-32,39,41,43-47H,11,14-18H2,1-9H3/t21-,22-,23+,24-,25-,27-,28+,29-,30+,31+,32-,35+,36-,37+,38+/m1/s1.

What are the key properties of [(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate?

[(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate has a molecular weight of 708.89 g/mol, XLogP of 1.94, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate is sourced from PubChem (CID 162908671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).