[3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C36H54F2O10 — CID 118886310

About [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

[3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 118886310) has the molecular formula C36H54F2O10 and a molecular weight of 684.81 g/mol. Its IUPAC name is [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 118886310
• Molecular Formula: C36H54F2O10
• Molecular Weight: 684.81 g/mol
• Exact Mass: 684.37
• IUPAC Name: [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@@H]1[C@@H]2CC(OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCCC(=O)OCC(C)(F)F)CC[C@@H]12
• InChI: InChI=1S/C36H54F2O10/c1-20(8-11-31(42)44-15-13-32(43)45-19-35(6,37)38)26-9-10-27-33-28(18-30(36(26,27)7)48-23(4)41)34(5)14-12-25(46-21(2)39)16-24(34)17-29(33)47-22(3)40/h20,24-30,33H,8-19H2,1-7H3/t20-,24+,25?,26-,27+,28+,29?,30?,33+,34+,36-/m1/s1
• InChIKey: OUAFEUNREJURAD-IRCAMDGOSA-N
• XLogP: 6.21
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.81
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 118886310) is [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@@H]1[C@@H]2CC(OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCCC(=O)OCC(C)(F)F)CC[C@@H]12.

What is the InChIKey of [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is OUAFEUNREJURAD-IRCAMDGOSA-N. The full InChI is InChI=1S/C36H54F2O10/c1-20(8-11-31(42)44-15-13-32(43)45-19-35(6,37)38)26-9-10-27-33-28(18-30(36(26,27)7)48-23(4)41)34(5)14-12-25(46-21(2)39)16-24(34)17-29(33)47-22(3)40/h20,24-30,33H,8-19H2,1-7H3/t20-,24+,25?,26-,27+,28+,29?,30?,33+,34+,36-/m1/s1.

What are the key properties of [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

[3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 684.81 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 118886310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).