[(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate

C32H46O8 — CID 70689622

IUPAC[(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-20,22,25,34,39H,11-16H2,1-9H3/t19-,20+,22+,25+,29+,30-,31+,32+/m1/s1
InChIKeyBTAPVNBKPIYNCH-FDHZAUBXSA-N
MW558.71 g/mol
LogP3.93
Rot. Bonds6

About [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate

[(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate (PubChem CID 70689622) has the molecular formula C32H46O8 and a molecular weight of 558.71 g/mol. Its IUPAC name is [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate.

Molecular Properties

Compound Name[(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate
PubChem CID70689622
Molecular FormulaC32H46O8
Molecular Weight558.71 g/mol
Exact Mass558.32
IUPAC Name[(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-20,22,25,34,39H,11-16H2,1-9H3/t19-,20+,22+,25+,29+,30-,31+,32+/m1/s1
InChIKeyBTAPVNBKPIYNCH-FDHZAUBXSA-N
XLogP3.93
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate?
The IUPAC name of [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate (CID 70689622) is [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate.
What is the SMILES notation for [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate?
The canonical SMILES for [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate is CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C.
What is the InChIKey of [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate?
The InChIKey is BTAPVNBKPIYNCH-FDHZAUBXSA-N. The full InChI is InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-20,22,25,34,39H,11-16H2,1-9H3/t19-,20+,22+,25+,29+,30-,31+,32+/m1/s1.
What are the key properties of [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate?
[(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate has a molecular weight of 558.71 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate is sourced from PubChem (CID 70689622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).