[(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C40H57F3O7 — CID 53381760

About [(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 53381760) has the molecular formula C40H57F3O7 and a molecular weight of 706.88 g/mol. Its IUPAC name is [(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 53381760
• Molecular Formula: C40H57F3O7
• Molecular Weight: 706.88 g/mol
• Exact Mass: 706.41
• IUPAC Name: [(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@@](C(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@@H](O)[C@]2(O)[C@@]2(C)CC[C@H](OC(C)=O)C[C@H]12)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C40H57F3O7/c1-23(2)24(3)14-15-25(4)29-16-17-30-31-21-33(50-35(46)39(48-8,40(41,42)43)27-12-10-9-11-13-27)32-20-28(49-26(5)44)18-19-37(32,7)38(31,47)34(45)22-36(29,30)6/h9-13,21,23-25,28-30,32-34,45,47H,14-20,22H2,1-8H3/t24-,25+,28-,29+,30-,32+,33-,34+,36+,37-,38-,39+/m0/s1
• InChIKey: XABLHVNLMDYYRZ-NGUGKBDPSA-N
• XLogP: 7.92
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.88
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 53381760) is [(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@@H](O)[C@]2(O)[C@@]2(C)CC[C@H](OC(C)=O)C[C@H]12)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is XABLHVNLMDYYRZ-NGUGKBDPSA-N. The full InChI is InChI=1S/C40H57F3O7/c1-23(2)24(3)14-15-25(4)29-16-17-30-31-21-33(50-35(46)39(48-8,40(41,42)43)27-12-10-9-11-13-27)32-20-28(49-26(5)44)18-19-37(32,7)38(31,47)34(45)22-36(29,30)6/h9-13,21,23-25,28-30,32-34,45,47H,14-20,22H2,1-8H3/t24-,25+,28-,29+,30-,32+,33-,34+,36+,37-,38-,39+/m0/s1.

What are the key properties of [(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 706.88 g/mol, XLogP of 7.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6S,9S,10S,11R,13R,14R,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-9,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 53381760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).