9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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

C75H118N8O13 — CID 158563307

About 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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 158563307) has the molecular formula C75H118N8O13 and a molecular weight of 1339.81 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)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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: 158563307
• Molecular Formula: C75H118N8O13
• Molecular Weight: 1339.81 g/mol
• Exact Mass: 1338.88
• IUPAC Name: 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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)N(C)CCC)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/C75H118N8O13/c1-24-27-32-49(14)67(96-52(17)84)66(69(88)77-59(26-3)72(91)78(18)37-25-2)83(23)75(94)65(48(12)13)82(22)74(93)62(40-46(8)9)81(21)73(92)61(39-45(6)7)80(20)70(89)51(16)76-68(87)50(15)41-63(85)60(38-44(4)5)79(19)71(90)57(47(10)11)42-64(86)95-43-58-55-35-30-28-33-53(55)54-34-29-31-36-56(54)58/h24,27-31,33-36,44-51,57-62,65-67H,25-26,32,37-43H2,1-23H3,(H,76,87)(H,77,88)/b27-24+/t49-,50-,51-,57+,59+,60+,61+,62+,65+,66+,67-/m1/s1
• InChIKey: HRDSZXUHOAAGEU-JAJJIDSRSA-N
• XLogP: 9.33
• TPSA: 249.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.81
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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 158563307) is 9H-fluoren-9-ylmethyl (3S)-3-[[(4S,7R)-8-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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)N(C)CCC)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)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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 HRDSZXUHOAAGEU-JAJJIDSRSA-N. The full InChI is InChI=1S/C75H118N8O13/c1-24-27-32-49(14)67(96-52(17)84)66(69(88)77-59(26-3)72(91)78(18)37-25-2)83(23)75(94)65(48(12)13)82(22)74(93)62(40-46(8)9)81(21)73(92)61(39-45(6)7)80(20)70(89)51(16)76-68(87)50(15)41-63(85)60(38-44(4)5)79(19)71(90)57(47(10)11)42-64(86)95-43-58-55-35-30-28-33-53(55)54-34-29-31-36-56(54)58/h24,27-31,33-36,44-51,57-62,65-67H,25-26,32,37-43H2,1-23H3,(H,76,87)(H,77,88)/b27-24+/t49-,50-,51-,57+,59+,60+,61+,62+,65+,66+,67-/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)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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 1339.81 g/mol, XLogP of 9.33, 38 rotatable bonds, 2 hydrogen bond donors, and 13 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)-3-acetyloxy-4-methyl-1-[[(2S)-1-[methyl(propyl)amino]-1-oxobutan-2-yl]amino]-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 158563307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).