[2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate

C47H65NO14 — CID 99656250

About [2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate

[2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate (PubChem CID 99656250) has the molecular formula C47H65NO14 and a molecular weight of 868.03 g/mol. Its IUPAC name is [2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate.

Molecular Properties

• Compound Name: [2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate
• PubChem CID: 99656250
• Molecular Formula: C47H65NO14
• Molecular Weight: 868.03 g/mol
• Exact Mass: 867.44
• IUPAC Name: [2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
• InChI: InChI=1S/C47H65NO14/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35(50)60-27-36(51)59-26-34(49)47(57)24-30-39(33(25-47)62-37-23-31(48)42(52)28(2)61-37)46(56)41-40(44(30)54)43(53)29-20-19-21-32(58-3)38(29)45(41)55/h19-21,28,31,33,37,42,52,54,56-57H,4-18,22-27,48H2,1-3H3/t28-,31-,33-,37+,42+,47+/m0/s1
• InChIKey: XEYCDKMZMFXDKK-GVHFDRAJSA-N
• XLogP: 6.36
• TPSA: 238.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.03
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate?

The IUPAC name of [2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate (CID 99656250) is [2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate.

What is the SMILES notation for [2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate?

The canonical SMILES for [2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O.

What is the InChIKey of [2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate?

The InChIKey is XEYCDKMZMFXDKK-GVHFDRAJSA-N. The full InChI is InChI=1S/C47H65NO14/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35(50)60-27-36(51)59-26-34(49)47(57)24-30-39(33(25-47)62-37-23-31(48)42(52)28(2)61-37)46(56)41-40(44(30)54)43(53)29-20-19-21-32(58-3)38(29)45(41)55/h19-21,28,31,33,37,42,52,54,56-57H,4-18,22-27,48H2,1-3H3/t28-,31-,33-,37+,42+,47+/m0/s1.

What are the key properties of [2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate?

[2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate has a molecular weight of 868.03 g/mol, XLogP of 6.36, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate is sourced from PubChem (CID 99656250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).