[(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate

C38H62N4O13 — CID 156647079

About [(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate

[(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate (PubChem CID 156647079) has the molecular formula C38H62N4O13 and a molecular weight of 782.93 g/mol. Its IUPAC name is [(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate
• PubChem CID: 156647079
• Molecular Formula: C38H62N4O13
• Molecular Weight: 782.93 g/mol
• Exact Mass: 782.43
• IUPAC Name: [(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate
• SMILES: C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)C2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC(=O)NCCCNC(=O)CCCCCN3C(=O)C=CC3=O)OC)O2)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C38H62N4O13/c1-23-21-38(52-8,55-25(3)24(23)2)33(47)34(48)41-35(51-7)27-20-28(43)37(4,5)29(54-27)19-26(50-6)22-53-36(49)40-17-12-16-39-30(44)13-10-9-11-18-42-31(45)14-15-32(42)46/h14-15,24-29,33,35,43,47H,1,9-13,16-22H2,2-8H3,(H,39,44)(H,40,49)(H,41,48)/t24-,25-,26+,27?,28-,29-,33-,35+,38-/m1/s1
• InChIKey: MVYBDGMOHHKEBP-KLGJIEEGSA-N
• XLogP: 1.45
• TPSA: 220.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.93
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate?

The IUPAC name of [(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate (CID 156647079) is [(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate.

What is the SMILES notation for [(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate?

The canonical SMILES for [(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate is C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)C2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC(=O)NCCCNC(=O)CCCCCN3C(=O)C=CC3=O)OC)O2)O[C@H](C)[C@@H]1C.

What is the InChIKey of [(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate?

The InChIKey is MVYBDGMOHHKEBP-KLGJIEEGSA-N. The full InChI is InChI=1S/C38H62N4O13/c1-23-21-38(52-8,55-25(3)24(23)2)33(47)34(48)41-35(51-7)27-20-28(43)37(4,5)29(54-27)19-26(50-6)22-53-36(49)40-17-12-16-39-30(44)13-10-9-11-18-42-31(45)14-15-32(42)46/h14-15,24-29,33,35,43,47H,1,9-13,16-22H2,2-8H3,(H,39,44)(H,40,49)(H,41,48)/t24-,25-,26+,27?,28-,29-,33-,35+,38-/m1/s1.

What are the key properties of [(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate?

[(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate has a molecular weight of 782.93 g/mol, XLogP of 1.45, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate is sourced from PubChem (CID 156647079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).