(2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide

C62H85F2N7O15 — CID 155062337

About (2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide

(2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide (PubChem CID 155062337) has the molecular formula C62H85F2N7O15 and a molecular weight of 1206.39 g/mol. Its IUPAC name is (2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide
• PubChem CID: 155062337
• Molecular Formula: C62H85F2N7O15
• Molecular Weight: 1206.39 g/mol
• Exact Mass: 1205.61
• IUPAC Name: (2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide
• SMILES: COC(C)(C)CCOC(C)(C)CC(=O)N[C@@H](CCC(=O)NCC(=O)N/N=C1\C=C[C@]2(C)C(=C1)CC[C@@H]1[C@H]3C[C@H](C)[C@]4(C(=O)CO)O[C@@]34C[C@@H](O)[C@]12F)C(=O)NCC(=O)N/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@@]4(C(=O)CO)O[C@]34C[C@H](O)[C@@]12F
• InChI: InChI=1S/C62H85F2N7O15/c1-33-22-41-39-12-10-35-24-37(16-18-55(35,7)59(39,63)44(74)26-57(41)61(33,85-57)46(76)31-72)68-70-50(80)29-65-48(78)15-14-43(67-49(79)28-54(5,6)84-21-20-53(3,4)83-9)52(82)66-30-51(81)71-69-38-17-19-56(8)36(25-38)11-13-40-42-23-34(2)62(47(77)32-73)58(42,86-62)27-45(75)60(40,56)64/h16-19,24-25,33-34,39-45,72-75H,10-15,20-23,26-32H2,1-9H3,(H,65,78)(H,66,82)(H,67,79)(H,70,80)(H,71,81)/b68-37+,69-38+/t33-,34+,39+,40-,41+,42-,43-,44+,45-,55+,56-,57-,58+,59+,60-,61+,62-/m0/s1
• InChIKey: MAFBTNLTUROUNZ-PVHHIIETSA-N
• XLogP: 2.65
• TPSA: 328.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.39
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide (CID 155062337) is (2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide is COC(C)(C)CCOC(C)(C)CC(=O)N[C@@H](CCC(=O)NCC(=O)N/N=C1\C=C[C@]2(C)C(=C1)CC[C@@H]1[C@H]3C[C@H](C)[C@]4(C(=O)CO)O[C@@]34C[C@@H](O)[C@]12F)C(=O)NCC(=O)N/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@@]4(C(=O)CO)O[C@]34C[C@H](O)[C@@]12F.

What is the InChIKey of (2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide?

The InChIKey is MAFBTNLTUROUNZ-PVHHIIETSA-N. The full InChI is InChI=1S/C62H85F2N7O15/c1-33-22-41-39-12-10-35-24-37(16-18-55(35,7)59(39,63)44(74)26-57(41)61(33,85-57)46(76)31-72)68-70-50(80)29-65-48(78)15-14-43(67-49(79)28-54(5,6)84-21-20-53(3,4)83-9)52(82)66-30-51(81)71-69-38-17-19-56(8)36(25-38)11-13-40-42-23-34(2)62(47(77)32-73)58(42,86-62)27-45(75)60(40,56)64/h16-19,24-25,33-34,39-45,72-75H,10-15,20-23,26-32H2,1-9H3,(H,65,78)(H,66,82)(H,67,79)(H,70,80)(H,71,81)/b68-37+,69-38+/t33-,34+,39+,40-,41+,42-,43-,44+,45-,55+,56-,57-,58+,59+,60-,61+,62-/m0/s1.

What are the key properties of (2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide?

(2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide has a molecular weight of 1206.39 g/mol, XLogP of 2.65, 22 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide is sourced from PubChem (CID 155062337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).