N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane

C76H135N3O28 — CID 161212856

About N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane

N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane (PubChem CID 161212856) has the molecular formula C76H135N3O28 and a molecular weight of 1538.91 g/mol. Its IUPAC name is N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane.

Molecular Properties

• Compound Name: N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane
• PubChem CID: 161212856
• Molecular Formula: C76H135N3O28
• Molecular Weight: 1538.91 g/mol
• Exact Mass: 1537.92
• IUPAC Name: N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane
• SMILES: CC(C)C.COC[C@H]1C[C@H](O)CN1C(=O)CC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C72H125N3O28.C4H10/c1-47-63(88)66(91)57(40-76)101-69(47)98-31-16-12-24-51(79)19-7-5-9-21-54(82)27-34-95-44-72(74-61(86)38-62(87)75-39-56(84)37-50(75)43-94-4,45-96-35-28-55(83)22-10-6-8-20-52(80)25-13-17-32-99-70-48(2)64(89)67(92)58(41-77)102-70)46-97-36-29-60(85)73-30-15-11-23-53(81)26-14-18-33-100-71-49(3)65(90)68(93)59(42-78)103-71;1-4(2)3/h47-50,56-59,63-71,76-78,84,88-93H,5-46H2,1-4H3,(H,73,85)(H,74,86);4H,1-3H3/t47?,48?,49?,50-,56+,57?,58?,59?,63-,64-,65-,66+,67+,68+,69-,70-,71-,72?;/m1./s1
• InChIKey: UWLXGAKPTYJPNY-LUPNYNIQSA-N
• XLogP: 2.54
• TPSA: 458.46 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 58
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.91
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane?

The IUPAC name of N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane (CID 161212856) is N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane.

What is the SMILES notation for N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane?

The canonical SMILES for N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane is CC(C)C.COC[C@H]1C[C@H](O)CN1C(=O)CC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane?

The InChIKey is UWLXGAKPTYJPNY-LUPNYNIQSA-N. The full InChI is InChI=1S/C72H125N3O28.C4H10/c1-47-63(88)66(91)57(40-76)101-69(47)98-31-16-12-24-51(79)19-7-5-9-21-54(82)27-34-95-44-72(74-61(86)38-62(87)75-39-56(84)37-50(75)43-94-4,45-96-35-28-55(83)22-10-6-8-20-52(80)25-13-17-32-99-70-48(2)64(89)67(92)58(41-77)102-70)46-97-36-29-60(85)73-30-15-11-23-53(81)26-14-18-33-100-71-49(3)65(90)68(93)59(42-78)103-71;1-4(2)3/h47-50,56-59,63-71,76-78,84,88-93H,5-46H2,1-4H3,(H,73,85)(H,74,86);4H,1-3H3/t47?,48?,49?,50-,56+,57?,58?,59?,63-,64-,65-,66+,67+,68+,69-,70-,71-,72?;/m1./s1.

What are the key properties of N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane?

N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane has a molecular weight of 1538.91 g/mol, XLogP of 2.54, 58 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropanamide;2-methylpropane is sourced from PubChem (CID 161212856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).