9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate

C76H118N8O15 — CID 123888064

About 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate

9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate (PubChem CID 123888064) has the molecular formula C76H118N8O15 and a molecular weight of 1383.82 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate
• PubChem CID: 123888064
• Molecular Formula: C76H118N8O15
• Molecular Weight: 1383.82 g/mol
• Exact Mass: 1382.87
• IUPAC Name: 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate
• SMILES: C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)OCCN(C)C(C)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
• InChI: InChI=1S/C76H118N8O15/c1-24-26-31-49(13)68(99-53(17)86)67(70(90)78-60(25-2)76(96)97-37-36-79(18)52(16)85)84(23)75(95)66(48(11)12)83(22)74(94)63(40-46(7)8)82(21)73(93)62(39-45(5)6)81(20)71(91)51(15)77-69(89)50(14)41-64(87)61(38-44(3)4)80(19)72(92)58(47(9)10)42-65(88)98-43-59-56-34-29-27-32-54(56)55-33-28-30-35-57(55)59/h24,26-30,32-35,44-51,58-63,66-68H,25,31,36-43H2,1-23H3,(H,77,89)(H,78,90)/b26-24+/t49-,50-,51-,58+,60+,61+,62+,63+,66+,67+,68-/m1/s1
• InChIKey: JYSYAYLFTYRHCX-WXKOMYKKSA-N
• XLogP: 8.48
• TPSA: 276.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.82
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate (CID 123888064) is 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate is C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)OCCN(C)C(C)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate?

The InChIKey is JYSYAYLFTYRHCX-WXKOMYKKSA-N. The full InChI is InChI=1S/C76H118N8O15/c1-24-26-31-49(13)68(99-53(17)86)67(70(90)78-60(25-2)76(96)97-37-36-79(18)52(16)85)84(23)75(95)66(48(11)12)83(22)74(94)63(40-46(7)8)82(21)73(93)62(39-45(5)6)81(20)71(91)51(15)77-69(89)50(14)41-64(87)61(38-44(3)4)80(19)72(92)58(47(9)10)42-65(88)98-43-59-56-34-29-27-32-54(56)55-33-28-30-35-57(55)59/h24,26-30,32-35,44-51,58-63,66-68H,25,31,36-43H2,1-23H3,(H,77,89)(H,78,90)/b26-24+/t49-,50-,51-,58+,60+,61+,62+,63+,66+,67+,68-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate?

9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate has a molecular weight of 1383.82 g/mol, XLogP of 8.48, 39 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-1-[[(2S)-1-[2-[acetyl(methyl)amino]ethoxy]-1-oxobutan-2-yl]amino]-3-acetyloxy-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]-methylcarbamoyl]-4-methylpentanoate is sourced from PubChem (CID 123888064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).