9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C58H66N6O17 — CID 172594674

About 9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 172594674) has the molecular formula C58H66N6O17 and a molecular weight of 1119.19 g/mol. Its IUPAC name is 9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 172594674
• Molecular Formula: C58H66N6O17
• Molecular Weight: 1119.19 g/mol
• Exact Mass: 1118.45
• IUPAC Name: 9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)N(C)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)OC1c2ccccc2-c2ccccc21)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
• InChI: InChI=1S/C58H66N6O17/c1-27(60-52(70)28(2)61-53(71)29(3)63(6)57(73)81-50-33-16-11-9-14-31(33)32-15-10-12-17-34(32)50)51(69)59-20-21-62(5)56(72)58(74)25-36-42(48(68)44-43(46(36)66)45(65)35-18-13-19-38(75-7)41(35)47(44)67)39(26-58)79-40-24-37-49(30(4)78-40)80-54-55(76-8)77-23-22-64(37)54/h9-19,27-30,37,39-40,49-50,54-55,66,68,74H,20-26H2,1-8H3,(H,59,69)(H,60,70)(H,61,71)/t27-,28-,29-,30-,37-,39-,40-,49+,54+,55-,58-/m0/s1
• InChIKey: SYKKQYNBBZMENJ-ILJSKEDGSA-N
• XLogP: 2.96
• TPSA: 290.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.19
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 172594674) is 9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)N(C)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)OC1c2ccccc2-c2ccccc21)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.

What is the InChIKey of 9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is SYKKQYNBBZMENJ-ILJSKEDGSA-N. The full InChI is InChI=1S/C58H66N6O17/c1-27(60-52(70)28(2)61-53(71)29(3)63(6)57(73)81-50-33-16-11-9-14-31(33)32-15-10-12-17-34(32)50)51(69)59-20-21-62(5)56(72)58(74)25-36-42(48(68)44-43(46(36)66)45(65)35-18-13-19-38(75-7)41(35)47(44)67)39(26-58)79-40-24-37-49(30(4)78-40)80-54-55(76-8)77-23-22-64(37)54/h9-19,27-30,37,39-40,49-50,54-55,66,68,74H,20-26H2,1-8H3,(H,59,69)(H,60,70)(H,61,71)/t27-,28-,29-,30-,37-,39-,40-,49+,54+,55-,58-/m0/s1.

What are the key properties of 9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 1119.19 g/mol, XLogP of 2.96, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 172594674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).