9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate

C60H67N5O20 — CID 58935303

IUPAC9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(NC(=O)CCCCNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(=O)OCC2c3ccccc3-c3ccccc32)C(O)C(C)O1
InChIInChI=1S/C60H67N5O20/c1-28(62-59(80)40-19-30(68)24-65(40)45(71)21-46(72)83-27-37-33-13-6-4-11-31(33)32-12-5-7-14-34(32)37)57(78)64-39(25-66)58(79)61-18-9-8-17-44(70)63-38-20-47(84-29(2)52(38)73)85-42-23-60(81,43(69)26-67)22-36-49(42)56(77)51-50(54(36)75)53(74)35-15-10-16-41(82-3)48(35)55(51)76/h4-7,10-16,28-30,37-40,42,47,52,66-68,73,75,77,81H,8-9,17-27H2,1-3H3,(H,61,79)(H,62,80)(H,63,70)(H,64,78)/t28-,29?,30+,38?,39-,40-,42?,47?,52?,60-/m0/s1
InChIKeyAFMAEVMOXUZFJY-RUTQIXRJSA-N
MW1178.21 g/mol
LogP0.13
Rot. Bonds21

About 9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate

9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate (PubChem CID 58935303) has the molecular formula C60H67N5O20 and a molecular weight of 1178.21 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate
PubChem CID58935303
Molecular FormulaC60H67N5O20
Molecular Weight1178.21 g/mol
Exact Mass1177.44
IUPAC Name9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(NC(=O)CCCCNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(=O)OCC2c3ccccc3-c3ccccc32)C(O)C(C)O1
InChIInChI=1S/C60H67N5O20/c1-28(62-59(80)40-19-30(68)24-65(40)45(71)21-46(72)83-27-37-33-13-6-4-11-31(33)32-12-5-7-14-34(32)37)57(78)64-39(25-66)58(79)61-18-9-8-17-44(70)63-38-20-47(84-29(2)52(38)73)85-42-23-60(81,43(69)26-67)22-36-49(42)56(77)51-50(54(36)75)53(74)35-15-10-16-41(82-3)48(35)55(51)76/h4-7,10-16,28-30,37-40,42,47,52,66-68,73,75,77,81H,8-9,17-27H2,1-3H3,(H,61,79)(H,62,80)(H,63,70)(H,64,78)/t28-,29?,30+,38?,39-,40-,42?,47?,52?,60-/m0/s1
InChIKeyAFMAEVMOXUZFJY-RUTQIXRJSA-N
XLogP0.13
TPSA383.52 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.21
LogP ≤ 50.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate (CID 58935303) is 9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(NC(=O)CCCCNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(=O)OCC2c3ccccc3-c3ccccc32)C(O)C(C)O1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate?
The InChIKey is AFMAEVMOXUZFJY-RUTQIXRJSA-N. The full InChI is InChI=1S/C60H67N5O20/c1-28(62-59(80)40-19-30(68)24-65(40)45(71)21-46(72)83-27-37-33-13-6-4-11-31(33)32-12-5-7-14-34(32)37)57(78)64-39(25-66)58(79)61-18-9-8-17-44(70)63-38-20-47(84-29(2)52(38)73)85-42-23-60(81,43(69)26-67)22-36-49(42)56(77)51-50(54(36)75)53(74)35-15-10-16-41(82-3)48(35)55(51)76/h4-7,10-16,28-30,37-40,42,47,52,66-68,73,75,77,81H,8-9,17-27H2,1-3H3,(H,61,79)(H,62,80)(H,63,70)(H,64,78)/t28-,29?,30+,38?,39-,40-,42?,47?,52?,60-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate?
9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate has a molecular weight of 1178.21 g/mol, XLogP of 0.13, 21 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[[(2S)-3-hydroxy-1-[[5-[[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]-5-oxopentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 58935303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).