(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C69H106FN7O13 — CID 129313557

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 129313557) has the molecular formula C69H106FN7O13 and a molecular weight of 1260.64 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 129313557
• Molecular Formula: C69H106FN7O13
• Molecular Weight: 1260.64 g/mol
• Exact Mass: 1259.78
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC/C(N)=C/N(N)[C@H](CF)[C@H](OC)c3ccc(N4C[C@@H]5C(N=C(c6ccccc6)c6ccccc6)[C@@H]5C4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C69H106FN7O13/c1-15-55-69(10,83)62(79)44(6)75(12)36-40(2)33-67(8,82)64(42(4)60(43(5)65(81)88-55)89-56-34-68(9,85-14)63(80)45(7)87-56)90-66-59(78)53(32-41(3)86-66)74(11)31-30-49(71)37-77(72)54(35-70)61(84-13)48-26-28-50(29-27-48)76-38-51-52(39-76)58(51)73-57(46-22-18-16-19-23-46)47-24-20-17-21-25-47/h16-29,37,40-45,51-56,58-64,66,78-80,82-83H,15,30-36,38-39,71-72H2,1-14H3/b49-37-/t40-,41-,42+,43-,44-,45+,51-,52+,53+,54-,55-,56+,58?,59-,60+,61-,62-,63+,64-,66+,67-,68-,69-/m1/s1
• InChIKey: KQJYKLCNLFQDIZ-KGAJQHEPSA-N
• XLogP: 6.33
• TPSA: 260.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1260.64
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 129313557) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC/C(N)=C/N(N)[C@H](CF)[C@H](OC)c3ccc(N4C[C@@H]5C(N=C(c6ccccc6)c6ccccc6)[C@@H]5C4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is KQJYKLCNLFQDIZ-KGAJQHEPSA-N. The full InChI is InChI=1S/C69H106FN7O13/c1-15-55-69(10,83)62(79)44(6)75(12)36-40(2)33-67(8,82)64(42(4)60(43(5)65(81)88-55)89-56-34-68(9,85-14)63(80)45(7)87-56)90-66-59(78)53(32-41(3)86-66)74(11)31-30-49(71)37-77(72)54(35-70)61(84-13)48-26-28-50(29-27-48)76-38-51-52(39-76)58(51)73-57(46-22-18-16-19-23-46)47-24-20-17-21-25-47/h16-29,37,40-45,51-56,58-64,66,78-80,82-83H,15,30-36,38-39,71-72H2,1-14H3/b49-37-/t40-,41-,42+,43-,44-,45+,51-,52+,53+,54-,55-,56+,58?,59-,60+,61-,62-,63+,64-,66+,67-,68-,69-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1260.64 g/mol, XLogP of 6.33, 20 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-[amino-[(1R,2S)-1-[4-[(1R,5S)-6-(benzhydrylideneamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]amino]but-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 129313557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).