[(6R)-6-[(8S,9S,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate

C37H54O13 — CID 90661486

About [(6R)-6-[(8S,9S,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate

[(6R)-6-[(8S,9S,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate (PubChem CID 90661486) has the molecular formula C37H54O13 and a molecular weight of 706.83 g/mol. Its IUPAC name is [(6R)-6-[(8S,9S,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate.

Molecular Properties

• Compound Name: [(6R)-6-[(8S,9S,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
• PubChem CID: 90661486
• Molecular Formula: C37H54O13
• Molecular Weight: 706.83 g/mol
• Exact Mass: 706.36
• IUPAC Name: [(6R)-6-[(8S,9S,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
• SMILES: CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)[C@@]3(C)C(=O)C[C@]12C
• InChI: InChI=1S/C37H54O13/c1-17-19-9-10-24-34(5)14-21(40)31(37(8,47)25(41)11-12-33(3,4)50-18(2)39)35(34,6)15-26(42)36(24,7)20(19)13-22(27(17)43)48-32-30(46)29(45)28(44)23(16-38)49-32/h13,21,23-24,28-32,38,40,43-47H,9-12,14-16H2,1-8H3/t21-,23?,24+,28?,29?,30?,31+,32?,34+,35-,36-,37+/m1/s1
• InChIKey: QZFOQGMIOQEBCV-IWOPFNFOSA-N
• XLogP: 1.51
• TPSA: 220.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.83
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [(6R)-6-[(8S,9S,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate (CID 90661486) is [(6R)-6-[(8S,9S,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate.

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

The canonical SMILES for [(6R)-6-[(8S,9S,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate is CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)[C@@]3(C)C(=O)C[C@]12C.

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

The InChIKey is QZFOQGMIOQEBCV-IWOPFNFOSA-N. The full InChI is InChI=1S/C37H54O13/c1-17-19-9-10-24-34(5)14-21(40)31(37(8,47)25(41)11-12-33(3,4)50-18(2)39)35(34,6)15-26(42)36(24,7)20(19)13-22(27(17)43)48-32-30(46)29(45)28(44)23(16-38)49-32/h13,21,23-24,28-32,38,40,43-47H,9-12,14-16H2,1-8H3/t21-,23?,24+,28?,29?,30?,31+,32?,34+,35-,36-,37+/m1/s1.

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

[(6R)-6-[(8S,9S,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate has a molecular weight of 706.83 g/mol, XLogP of 1.51, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-[(8S,9S,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate is sourced from PubChem (CID 90661486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).