sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate

C65H90N9NaO24 — CID 23687155

About sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate

sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate (PubChem CID 23687155) has the molecular formula C65H90N9NaO24 and a molecular weight of 1404.46 g/mol. Its IUPAC name is sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate
• PubChem CID: 23687155
• Molecular Formula: C65H90N9NaO24
• Molecular Weight: 1404.46 g/mol
• Exact Mass: 1403.60
• IUPAC Name: sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-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)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCCC(=O)[O-])C2CCCCC2)[C@H](O)[C@H](C)O1.[Na+]
• InChI: InChI=1S/C65H91N9O24.Na/c1-29(2)19-39(61(91)71-38-21-48(97-31(4)54(38)84)98-43-23-65(95,44(79)28-77)22-36-50(43)58(88)52-51(56(36)86)55(85)35-13-9-14-42(96-5)49(35)57(52)87)72-62(92)40(27-76)73-60(90)37(17-18-45(66)80)70-64(94)53(32-11-7-6-8-12-32)67-24-33(26-75)69-59(89)30(3)68-63(93)41-20-34(78)25-74(41)46(81)15-10-16-47(82)83;/h9,13-14,29-34,37-41,43,48,53-54,67,75-78,84,86,88,95H,6-8,10-12,15-28H2,1-5H3,(H2,66,80)(H,68,93)(H,69,89)(H,70,94)(H,71,91)(H,72,92)(H,73,90)(H,82,83);/q;+1/p-1/t30-,31-,33+,34+,37-,38-,39-,40-,41-,43-,48-,53-,54+,65-;/m0./s1
• InChIKey: OYZUSDFBIUWPIU-SLADYSMJSA-M
• XLogP: -7.68
• TPSA: 530.90 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.46
LogP ≤ 5	-7.68
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 sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate?

The IUPAC name of sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate (CID 23687155) is sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate.

What is the SMILES notation for sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate?

The canonical SMILES for sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-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)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCCC(=O)[O-])C2CCCCC2)[C@H](O)[C@H](C)O1.[Na+].

What is the InChIKey of sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate?

The InChIKey is OYZUSDFBIUWPIU-SLADYSMJSA-M. The full InChI is InChI=1S/C65H91N9O24.Na/c1-29(2)19-39(61(91)71-38-21-48(97-31(4)54(38)84)98-43-23-65(95,44(79)28-77)22-36-50(43)58(88)52-51(56(36)86)55(85)35-13-9-14-42(96-5)49(35)57(52)87)72-62(92)40(27-76)73-60(90)37(17-18-45(66)80)70-64(94)53(32-11-7-6-8-12-32)67-24-33(26-75)69-59(89)30(3)68-63(93)41-20-34(78)25-74(41)46(81)15-10-16-47(82)83;/h9,13-14,29-34,37-41,43,48,53-54,67,75-78,84,86,88,95H,6-8,10-12,15-28H2,1-5H3,(H2,66,80)(H,68,93)(H,69,89)(H,70,94)(H,71,91)(H,72,92)(H,73,90)(H,82,83);/q;+1/p-1/t30-,31-,33+,34+,37-,38-,39-,40-,41-,43-,48-,53-,54+,65-;/m0./s1.

What are the key properties of sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate?

sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate has a molecular weight of 1404.46 g/mol, XLogP of -7.68, 32 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,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-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 23687155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).