[(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate

C85H147N5O34P- — CID 165002244

About [(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate

[(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate (PubChem CID 165002244) has the molecular formula C85H147N5O34P- and a molecular weight of 1814.09 g/mol. Its IUPAC name is [(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate.

Molecular Properties

• Compound Name: [(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate
• PubChem CID: 165002244
• Molecular Formula: C85H147N5O34P-
• Molecular Weight: 1814.09 g/mol
• Exact Mass: 1812.97
• IUPAC Name: [(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate
• SMILES: COP(=O)([O-])OCC1C[C@@H](O)CC1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)[C@@H](O)C1NC(C)=O
• InChI: InChI=1S/C85H148N5O34P/c1-56(94)88-73-79(109)76(106)68(49-91)122-82(73)118-40-22-19-30-60(97)26-14-11-16-28-62(99)35-43-115-53-85(48-64(101)32-13-9-7-5-6-8-10-18-33-67(103)66-47-65(102)46-59(66)52-121-125(112,113)114-4,54-116-44-36-63(100)29-17-12-15-27-61(98)31-20-23-41-119-83-74(89-57(2)95)80(110)77(107)69(50-92)123-83)55-117-45-37-72(105)87-39-25-38-86-71(104)34-21-24-42-120-84-75(90-58(3)96)81(111)78(108)70(51-93)124-84/h59,65-66,68-70,73-84,91-93,102,106-111H,5-55H2,1-4H3,(H,86,104)(H,87,105)(H,88,94)(H,89,95)(H,90,96)(H,112,113)/p-1/t59?,65-,66?,68?,69?,70?,73?,74?,75?,76+,77+,78-,79-,80-,81+,82-,83-,84+,85?/m1/s1
• InChIKey: IKTNKOGAOADXPY-RTIBTRSOSA-M
• XLogP: 1.33
• TPSA: 591.88 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 73
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.09
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate?

The IUPAC name of [(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate (CID 165002244) is [(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate.

What is the SMILES notation for [(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate?

The canonical SMILES for [(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate is COP(=O)([O-])OCC1C[C@@H](O)CC1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)[C@@H](O)C1NC(C)=O.

What is the InChIKey of [(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate?

The InChIKey is IKTNKOGAOADXPY-RTIBTRSOSA-M. The full InChI is InChI=1S/C85H148N5O34P/c1-56(94)88-73-79(109)76(106)68(49-91)122-82(73)118-40-22-19-30-60(97)26-14-11-16-28-62(99)35-43-115-53-85(48-64(101)32-13-9-7-5-6-8-10-18-33-67(103)66-47-65(102)46-59(66)52-121-125(112,113)114-4,54-116-44-36-63(100)29-17-12-15-27-61(98)31-20-23-41-119-83-74(89-57(2)95)80(110)77(107)69(50-92)123-83)55-117-45-37-72(105)87-39-25-38-86-71(104)34-21-24-42-120-84-75(90-58(3)96)81(111)78(108)70(51-93)124-84/h59,65-66,68-70,73-84,91-93,102,106-111H,5-55H2,1-4H3,(H,86,104)(H,87,105)(H,88,94)(H,89,95)(H,90,96)(H,112,113)/p-1/t59?,65-,66?,68?,69?,70?,73?,74?,75?,76+,77+,78-,79-,80-,81+,82-,83-,84+,85?/m1/s1.

What are the key properties of [(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate?

[(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate has a molecular weight of 1814.09 g/mol, XLogP of 1.33, 73 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate is sourced from PubChem (CID 165002244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).