9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate

C79H99N9O25 — CID 91037389

About 9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate

9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate (PubChem CID 91037389) has the molecular formula C79H99N9O25 and a molecular weight of 1574.70 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate
• PubChem CID: 91037389
• Molecular Formula: C79H99N9O25
• Molecular Weight: 1574.70 g/mol
• Exact Mass: 1573.68
• IUPAC Name: 9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(NC(=O)[C@H](CC(C)C)NC(=O)C(CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(=O)CCCC(=O)OCC2c3ccccc3-c3ccccc32)C2CCCCC2)C(O)C(C)O1
• InChI: InChI=1S/C79H99N9O25/c1-37(2)27-51(74(104)83-50-29-61(112-39(4)67(50)97)113-56-31-79(109,57(93)35-91)30-47-63(56)71(101)65-64(69(47)99)68(98)46-21-13-22-55(110-5)62(46)70(65)100)84-75(105)52(33-89)86-73(103)49(25-26-58(80)94)82-78(108)66(40-15-7-6-8-16-40)87-76(106)53(34-90)85-72(102)38(3)81-77(107)54-28-41(92)32-88(54)59(95)23-14-24-60(96)111-36-48-44-19-11-9-17-42(44)43-18-10-12-20-45(43)48/h9-13,17-22,37-41,48-54,56,61,66-67,89-92,97,99,101,109H,6-8,14-16,23-36H2,1-5H3,(H2,80,94)(H,81,107)(H,82,108)(H,83,104)(H,84,105)(H,85,102)(H,86,103)(H,87,106)/t38?,39?,41?,49-,50?,51-,52?,53?,54?,56?,61?,66?,67?,79-/m0/s1
• InChIKey: HWEZHJVLOGJHED-OQALPYJXSA-N
• XLogP: -0.55
• TPSA: 534.14 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1574.70
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

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-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate (CID 91037389) is 9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(NC(=O)[C@H](CC(C)C)NC(=O)C(CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(=O)CCCC(=O)OCC2c3ccccc3-c3ccccc32)C2CCCCC2)C(O)C(C)O1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate?

The InChIKey is HWEZHJVLOGJHED-OQALPYJXSA-N. The full InChI is InChI=1S/C79H99N9O25/c1-37(2)27-51(74(104)83-50-29-61(112-39(4)67(50)97)113-56-31-79(109,57(93)35-91)30-47-63(56)71(101)65-64(69(47)99)68(98)46-21-13-22-55(110-5)62(46)70(65)100)84-75(105)52(33-89)86-73(103)49(25-26-58(80)94)82-78(108)66(40-15-7-6-8-16-40)87-76(106)53(34-90)85-72(102)38(3)81-77(107)54-28-41(92)32-88(54)59(95)23-14-24-60(96)111-36-48-44-19-11-9-17-42(44)43-18-10-12-20-45(43)48/h9-13,17-22,37-41,48-54,56,61,66-67,89-92,97,99,101,109H,6-8,14-16,23-36H2,1-5H3,(H2,80,94)(H,81,107)(H,82,108)(H,83,104)(H,84,105)(H,85,102)(H,86,103)(H,87,106)/t38?,39?,41?,49-,50?,51-,52?,53?,54?,56?,61?,66?,67?,79-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate?

9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate has a molecular weight of 1574.70 g/mol, XLogP of -0.55, 33 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 91037389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).