(6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid

C44H53N3O17 — CID 163744402

About (6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid

(6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid (PubChem CID 163744402) has the molecular formula C44H53N3O17 and a molecular weight of 895.91 g/mol. Its IUPAC name is (6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid.

Molecular Properties

• Compound Name: (6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid
• PubChem CID: 163744402
• Molecular Formula: C44H53N3O17
• Molecular Weight: 895.91 g/mol
• Exact Mass: 895.34
• IUPAC Name: (6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid
• SMILES: CCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](C)NC(=O)[C@H](CO)CC(=O)CCC(=O)O)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O
• InChI: InChI=1S/C44H53N3O17/c1-5-29(50)44(61)16-24-33(40(57)35-34(38(24)55)37(54)23-8-6-10-27(62-4)32(23)39(35)56)28(17-44)64-31-15-25(36(53)20(3)63-31)46-42(59)26-9-7-13-47(26)43(60)19(2)45-41(58)21(18-48)14-22(49)11-12-30(51)52/h6,8,10,19-21,25-26,28,31,36,48,53,55,57,61H,5,7,9,11-18H2,1-4H3,(H,45,58)(H,46,59)(H,51,52)/t19-,20?,21+,25?,26+,28+,31?,36?,44+/m1/s1
• InChIKey: PZURDLOMKWWXBG-MRNAHXAPSA-N
• XLogP: 0.50
• TPSA: 312.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.91
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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 (6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid?

The IUPAC name of (6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid (CID 163744402) is (6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid.

What is the SMILES notation for (6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid?

The canonical SMILES for (6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid is CCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](C)NC(=O)[C@H](CO)CC(=O)CCC(=O)O)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O.

What is the InChIKey of (6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid?

The InChIKey is PZURDLOMKWWXBG-MRNAHXAPSA-N. The full InChI is InChI=1S/C44H53N3O17/c1-5-29(50)44(61)16-24-33(40(57)35-34(38(24)55)37(54)23-8-6-10-27(62-4)32(23)39(35)56)28(17-44)64-31-15-25(36(53)20(3)63-31)46-42(59)26-9-7-13-47(26)43(60)19(2)45-41(58)21(18-48)14-22(49)11-12-30(51)52/h6,8,10,19-21,25-26,28,31,36,48,53,55,57,61H,5,7,9,11-18H2,1-4H3,(H,45,58)(H,46,59)(H,51,52)/t19-,20?,21+,25?,26+,28+,31?,36?,44+/m1/s1.

What are the key properties of (6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid?

(6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid has a molecular weight of 895.91 g/mol, XLogP of 0.50, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(hydroxymethyl)-7-[[(2R)-1-[(2S)-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4,7-dioxoheptanoic acid is sourced from PubChem (CID 163744402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).