[(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate

C33H52O6 — CID 163044034

About [(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate

[(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate (PubChem CID 163044034) has the molecular formula C33H52O6 and a molecular weight of 544.77 g/mol. Its IUPAC name is [(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate
• PubChem CID: 163044034
• Molecular Formula: C33H52O6
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.38
• IUPAC Name: [(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate
• SMILES: CC(=O)O[C@H]1O[C@@H]([C@@]2(C)OC2(C)C)C[C@@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C
• InChI: InChI=1S/C33H52O6/c1-18(34)37-27-19(16-26(38-27)33(9)29(4,5)39-33)20-10-11-21-30(20,6)14-12-22-31(7)15-13-24(35)28(2,3)23(31)17-25(36)32(21,22)8/h11,19-20,22-27,35-36H,10,12-17H2,1-9H3/t19-,20+,22-,23-,24-,25-,26-,27+,30+,31-,32+,33-/m1/s1
• InChIKey: QKGJYLGPLBSNJW-GWNWADSESA-N
• XLogP: 5.79
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate?

The IUPAC name of [(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate (CID 163044034) is [(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate.

What is the SMILES notation for [(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate?

The canonical SMILES for [(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate is CC(=O)O[C@H]1O[C@@H]([C@@]2(C)OC2(C)C)C[C@@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C.

What is the InChIKey of [(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate?

The InChIKey is QKGJYLGPLBSNJW-GWNWADSESA-N. The full InChI is InChI=1S/C33H52O6/c1-18(34)37-27-19(16-26(38-27)33(9)29(4,5)39-33)20-10-11-21-30(20,6)14-12-22-31(7)15-13-24(35)28(2,3)23(31)17-25(36)32(21,22)8/h11,19-20,22-27,35-36H,10,12-17H2,1-9H3/t19-,20+,22-,23-,24-,25-,26-,27+,30+,31-,32+,33-/m1/s1.

What are the key properties of [(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate?

[(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate has a molecular weight of 544.77 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-3-[(3R,5S,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2R)-2,3,3-trimethyloxiran-2-yl]oxolan-2-yl] acetate is sourced from PubChem (CID 163044034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).