[(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate

C88H156N3O42P3 — CID 158686719

About [(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate

[(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate (PubChem CID 158686719) has the molecular formula C88H156N3O42P3 and a molecular weight of 2021.12 g/mol. Its IUPAC name is [(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate
• PubChem CID: 158686719
• Molecular Formula: C88H156N3O42P3
• Molecular Weight: 2021.12 g/mol
• Exact Mass: 2019.94
• IUPAC Name: [(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate
• SMILES: C=P(O)(OC)OC[C@H]1O[C@@H](C)[C@H](OCCOC)[C@@H]1OP(=O)(O)OCC1O[C@@H](C)C[C@@H]1OP(=O)(O)OC[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/C88H156N3O42P3/c1-56-43-68(72(127-56)51-126-136(113,114)133-84-73(52-124-134(8,110)116-7)128-60(5)83(84)120-42-41-115-6)132-135(111,112)125-50-61-44-67(100)46-91(61)76(103)45-75(102)90-88(53-117-38-31-65(98)25-13-9-11-23-62(95)28-16-20-35-121-85-57(2)77(104)80(107)69(47-92)129-85,54-118-39-32-66(99)26-14-10-12-24-63(96)29-17-21-36-122-86-58(3)78(105)81(108)70(48-93)130-86)55-119-40-33-74(101)89-34-19-15-27-64(97)30-18-22-37-123-87-59(4)79(106)82(109)71(49-94)131-87/h56-61,67-73,77-87,92-94,100,104-110H,8-55H2,1-7H3,(H,89,101)(H,90,102)(H,111,112)(H,113,114)/t56-,57?,58?,59?,60-,61-,67+,68-,69?,70?,71?,72?,73+,77+,78+,79+,80-,81-,82-,83-,84+,85+,86+,87+,88?,134?/m0/s1
• InChIKey: CBRNDKGKTAUSSY-ZHNUNTNCSA-N
• XLogP: 2.08
• TPSA: 636.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 40
• Rotatable Bonds: 74
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2021.12
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate (CID 158686719) is [(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate is C=P(O)(OC)OC[C@H]1O[C@@H](C)[C@H](OCCOC)[C@@H]1OP(=O)(O)OCC1O[C@@H](C)C[C@@H]1OP(=O)(O)OC[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 [(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate?

The InChIKey is CBRNDKGKTAUSSY-ZHNUNTNCSA-N. The full InChI is InChI=1S/C88H156N3O42P3/c1-56-43-68(72(127-56)51-126-136(113,114)133-84-73(52-124-134(8,110)116-7)128-60(5)83(84)120-42-41-115-6)132-135(111,112)125-50-61-44-67(100)46-91(61)76(103)45-75(102)90-88(53-117-38-31-65(98)25-13-9-11-23-62(95)28-16-20-35-121-85-57(2)77(104)80(107)69(47-92)129-85,54-118-39-32-66(99)26-14-10-12-24-63(96)29-17-21-36-122-86-58(3)78(105)81(108)70(48-93)130-86)55-119-40-33-74(101)89-34-19-15-27-64(97)30-18-22-37-123-87-59(4)79(106)82(109)71(49-94)131-87/h56-61,67-73,77-87,92-94,100,104-110H,8-55H2,1-7H3,(H,89,101)(H,90,102)(H,111,112)(H,113,114)/t56-,57?,58?,59?,60-,61-,67+,68-,69?,70?,71?,72?,73+,77+,78+,79+,80-,81-,82-,83-,84+,85+,86+,87+,88?,134?/m0/s1.

What are the key properties of [(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate?

[(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate has a molecular weight of 2021.12 g/mol, XLogP of 2.08, 74 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-3-[[(2S,4R)-1-[3-[[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]amino]-3-oxopropanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [(2R,3R,4S,5S)-2-[(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxymethyl]-4-(2-methoxyethoxy)-5-methyloxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 158686719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).