methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C28H46F2O4 — CID 163640778

About methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 163640778) has the molecular formula C28H46F2O4 and a molecular weight of 484.67 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 163640778
• Molecular Formula: C28H46F2O4
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.34
• IUPAC Name: methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COCOC1C[C@@H]2C[C@@H](C)C(F)(F)C[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC(=O)OC)C12
• InChI: InChI=1S/C28H46F2O4/c1-17(7-10-24(31)33-6)20-8-9-21-25-22(11-12-26(20,21)3)27(4)15-28(29,30)18(2)13-19(27)14-23(25)34-16-32-5/h17-23,25H,7-16H2,1-6H3/t17-,18-,19+,20-,21?,22?,23?,25?,26-,27+/m1/s1
• InChIKey: UPHRNONYRGVTIV-GVQQACQRSA-N
• XLogP: 6.71
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 163640778) is methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COCOC1C[C@@H]2C[C@@H](C)C(F)(F)C[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC(=O)OC)C12.

What is the InChIKey of methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is UPHRNONYRGVTIV-GVQQACQRSA-N. The full InChI is InChI=1S/C28H46F2O4/c1-17(7-10-24(31)33-6)20-8-9-21-25-22(11-12-26(20,21)3)27(4)15-28(29,30)18(2)13-19(27)14-23(25)34-16-32-5/h17-23,25H,7-16H2,1-6H3/t17-,18-,19+,20-,21?,22?,23?,25?,26-,27+/m1/s1.

What are the key properties of methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 484.67 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 163640778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).