2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide

C39H71N3O18 — CID 58372995

About 2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide

2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide (PubChem CID 58372995) has the molecular formula C39H71N3O18 and a molecular weight of 870.00 g/mol. Its IUPAC name is 2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide
• PubChem CID: 58372995
• Molecular Formula: C39H71N3O18
• Molecular Weight: 870.00 g/mol
• Exact Mass: 869.47
• IUPAC Name: 2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide
• SMILES: COCC1=C[C@@H](N[C@H]2C(C)O[C@@H](O[C@H]3C(COC)O[C@@H](O[C@H]4C(COC)OC(NC(=O)CN)C(OC)[C@H]4OC)C(OC)[C@H]3OC)C(OC)[C@H]2OC)C(OC)[C@@H](OC)[C@H]1CO
• InChI: InChI=1S/C39H71N3O18/c1-19-26(41-22-13-20(16-45-2)21(15-43)27(48-5)28(22)49-6)31(50-7)35(54-11)38(56-19)59-30-24(18-47-4)58-39(36(55-12)33(30)52-9)60-29-23(17-46-3)57-37(42-25(44)14-40)34(53-10)32(29)51-8/h13,19,21-24,26-39,41,43H,14-18,40H2,1-12H3,(H,42,44)/t19?,21-,22+,23?,24?,26-,27-,28?,29-,30-,31-,32-,33-,34?,35?,36?,37?,38-,39-/m0/s1
• InChIKey: ZXZSEEZDIUKQPI-XDNIXNHWSA-N
• XLogP: -2.04
• TPSA: 235.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.00
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide?

The IUPAC name of 2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide (CID 58372995) is 2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide.

What is the SMILES notation for 2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide?

The canonical SMILES for 2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide is COCC1=C[C@@H](N[C@H]2C(C)O[C@@H](O[C@H]3C(COC)O[C@@H](O[C@H]4C(COC)OC(NC(=O)CN)C(OC)[C@H]4OC)C(OC)[C@H]3OC)C(OC)[C@H]2OC)C(OC)[C@@H](OC)[C@H]1CO.

What is the InChIKey of 2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide?

The InChIKey is ZXZSEEZDIUKQPI-XDNIXNHWSA-N. The full InChI is InChI=1S/C39H71N3O18/c1-19-26(41-22-13-20(16-45-2)21(15-43)27(48-5)28(22)49-6)31(50-7)35(54-11)38(56-19)59-30-24(18-47-4)58-39(36(55-12)33(30)52-9)60-29-23(17-46-3)57-37(42-25(44)14-40)34(53-10)32(29)51-8/h13,19,21-24,26-39,41,43H,14-18,40H2,1-12H3,(H,42,44)/t19?,21-,22+,23?,24?,26-,27-,28?,29-,30-,31-,32-,33-,34?,35?,36?,37?,38-,39-/m0/s1.

What are the key properties of 2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide?

2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide has a molecular weight of 870.00 g/mol, XLogP of -2.04, 23 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide is sourced from PubChem (CID 58372995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).