methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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

C27H45FO5 — CID 156787311

About methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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

methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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 156787311) has the molecular formula C27H45FO5 and a molecular weight of 468.65 g/mol. Its IUPAC name is methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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: methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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: 156787311
• Molecular Formula: C27H45FO5
• Molecular Weight: 468.65 g/mol
• Exact Mass: 468.33
• IUPAC Name: methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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: COCO[C@@H]1C[C@@H]2C[C@H](O)[C@@H](F)C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@H]3[C@H]12
• InChI: InChI=1S/C27H45FO5/c1-16(6-9-24(30)32-5)18-7-8-19-25-20(10-11-26(18,19)2)27(3)14-21(28)22(29)12-17(27)13-23(25)33-15-31-4/h16-23,25,29H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21+,22+,23-,25+,26-,27+/m1/s1
• InChIKey: UJWJTEQSFVTHFZ-VFETTXRGSA-N
• XLogP: 5.14
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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 methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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 156787311) is methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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 methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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 methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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 COCO[C@@H]1C[C@@H]2C[C@H](O)[C@@H](F)C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@H]3[C@H]12.

What is the InChIKey of methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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 UJWJTEQSFVTHFZ-VFETTXRGSA-N. The full InChI is InChI=1S/C27H45FO5/c1-16(6-9-24(30)32-5)18-7-8-19-25-20(10-11-26(18,19)2)27(3)14-21(28)22(29)12-17(27)13-23(25)33-15-31-4/h16-23,25,29H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21+,22+,23-,25+,26-,27+/m1/s1.

What are the key properties of methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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?

methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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 468.65 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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 156787311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).