methyl (9R,10S,11S,13S,16R,17R)-17-[3-[6-[(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]hexylamino]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

C52H84F2N2O13 — CID 91546514

About methyl (9R,10S,11S,13S,16R,17R)-17-[3-[6-[(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]hexylamino]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-[6-[(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]hexylamino]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 91546514) has the molecular formula C52H84F2N2O13 and a molecular weight of 983.24 g/mol. Its IUPAC name is methyl (9R,10S,11S,13S,16R,17R)-17-[3-[6-[(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]hexylamino]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-[6-[(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]hexylamino]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: 91546514
• Molecular Formula: C52H84F2N2O13
• Molecular Weight: 983.24 g/mol
• Exact Mass: 982.59
• IUPAC Name: methyl (9R,10S,11S,13S,16R,17R)-17-[3-[6-[(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]hexylamino]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: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(CCCCCCNCCC(=O)O[C@]2(C(=O)OC)[C@H](C)CC3C4CC(F)=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C52H84F2N2O13/c1-12-40-50(10,66)44(62)33(6)56(28-29(2)26-49(9,65)43(61)31(4)42(60)32(5)45(63)68-40)22-16-14-13-15-20-55-21-18-41(59)69-52(46(64)67-11)30(3)23-35-36-25-38(53)37-24-34(57)17-19-47(37,7)51(36,54)39(58)27-48(35,52)8/h17,19,29-33,35-36,39-40,42-44,55,58,60-62,65-66H,12-16,18,20-28H2,1-11H3/t29-,30-,31+,32-,33-,35?,36?,39+,40-,42+,43-,44-,47+,48+,49-,50-,51+,52+/m1/s1
• InChIKey: TUSLESQGCLWQPG-SEOIJYGVSA-N
• XLogP: 4.80
• TPSA: 232.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.24
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (9R,10S,11S,13S,16R,17R)-17-[3-[6-[(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]hexylamino]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-[6-[(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]hexylamino]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 91546514) is methyl (9R,10S,11S,13S,16R,17R)-17-[3-[6-[(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]hexylamino]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-[6-[(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]hexylamino]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-[6-[(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]hexylamino]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 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(CCCCCCNCCC(=O)O[C@]2(C(=O)OC)[C@H](C)CC3C4CC(F)=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of methyl (9R,10S,11S,13S,16R,17R)-17-[3-[6-[(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]hexylamino]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 TUSLESQGCLWQPG-SEOIJYGVSA-N. The full InChI is InChI=1S/C52H84F2N2O13/c1-12-40-50(10,66)44(62)33(6)56(28-29(2)26-49(9,65)43(61)31(4)42(60)32(5)45(63)68-40)22-16-14-13-15-20-55-21-18-41(59)69-52(46(64)67-11)30(3)23-35-36-25-38(53)37-24-34(57)17-19-47(37,7)51(36,54)39(58)27-48(35,52)8/h17,19,29-33,35-36,39-40,42-44,55,58,60-62,65-66H,12-16,18,20-28H2,1-11H3/t29-,30-,31+,32-,33-,35?,36?,39+,40-,42+,43-,44-,47+,48+,49-,50-,51+,52+/m1/s1.

What are the key properties of methyl (9R,10S,11S,13S,16R,17R)-17-[3-[6-[(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]hexylamino]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-[6-[(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]hexylamino]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 983.24 g/mol, XLogP of 4.80, 13 rotatable bonds, 7 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-[6-[(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]hexylamino]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 91546514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).