methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C53H86F2N2O13 — CID 90951504

About methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 90951504) has the molecular formula C53H86F2N2O13 and a molecular weight of 997.27 g/mol. Its IUPAC name is methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 90951504
• Molecular Formula: C53H86F2N2O13
• Molecular Weight: 997.27 g/mol
• Exact Mass: 996.61
• IUPAC Name: methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CCCCN(CCCN1C[C@H](C)C[C@@](C)(O)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C)CCC(=O)O[C@]1(C(=O)OC)[C@H](C)CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C53H86F2N2O13/c1-13-15-20-56(21-16-22-57-29-30(3)27-50(10,66)44(62)32(5)43(61)33(6)46(64)69-41(14-2)51(11,67)45(63)34(57)7)23-18-42(60)70-53(47(65)68-12)31(4)24-36-37-26-39(54)38-25-35(58)17-19-48(38,8)52(37,55)40(59)28-49(36,53)9/h17,19,30-34,36-37,40-41,43-45,59,61-63,66-67H,13-16,18,20-29H2,1-12H3/t30-,31-,32+,33-,34-,36?,37?,40+,41-,43+,44-,45-,48+,49+,50-,51-,52+,53+/m1/s1
• InChIKey: XGHFAHHKNMYMAU-BRLLSTHWSA-N
• XLogP: 5.15
• TPSA: 223.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	997.27
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 90951504) is methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CCCCN(CCCN1C[C@H](C)C[C@@](C)(O)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C)CCC(=O)O[C@]1(C(=O)OC)[C@H](C)CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is XGHFAHHKNMYMAU-BRLLSTHWSA-N. The full InChI is InChI=1S/C53H86F2N2O13/c1-13-15-20-56(21-16-22-57-29-30(3)27-50(10,66)44(62)32(5)43(61)33(6)46(64)69-41(14-2)51(11,67)45(63)34(57)7)23-18-42(60)70-53(47(65)68-12)31(4)24-36-37-26-39(54)38-25-35(58)17-19-48(38,8)52(37,55)40(59)28-49(36,53)9/h17,19,30-34,36-37,40-41,43-45,59,61-63,66-67H,13-16,18,20-29H2,1-12H3/t30-,31-,32+,33-,34-,36?,37?,40+,41-,43+,44-,45-,48+,49+,50-,51-,52+,53+/m1/s1.

What are the key properties of methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 997.27 g/mol, XLogP of 5.15, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9R,10S,11S,13S,16R,17R)-17-[3-[butyl-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]amino]propanoyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 90951504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).