methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate

C74H132N10O27S3 — CID 166480129

About methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate

methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate (PubChem CID 166480129) has the molecular formula C74H132N10O27S3 and a molecular weight of 1690.11 g/mol. Its IUPAC name is methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate
• PubChem CID: 166480129
• Molecular Formula: C74H132N10O27S3
• Molecular Weight: 1690.11 g/mol
• Exact Mass: 1688.84
• IUPAC Name: methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate
• SMILES: COC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)NCCCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)COCCC(=O)NCCCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C74H132N10O27S3/c1-48(88)81-62-68(102)65(99)51(42-85)109-71(62)112-39-27-57(94)78-33-19-11-16-30-75-54(91)24-36-106-45-74(84-60(97)22-14-9-7-5-6-8-10-15-23-61(98)105-4,46-107-37-25-55(92)76-31-17-12-20-34-79-58(95)28-40-113-72-63(82-49(2)89)69(103)66(100)52(43-86)110-72)47-108-38-26-56(93)77-32-18-13-21-35-80-59(96)29-41-114-73-64(83-50(3)90)70(104)67(101)53(44-87)111-73/h51-53,62-73,85-87,99-104H,5-47H2,1-4H3,(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,95)(H,80,96)(H,81,88)(H,82,89)(H,83,90)(H,84,97)/t51-,52-,53-,62-,63-,64?,65+,66+,67+,68-,69-,70-,71+,72+,73+/m1/s1
• InChIKey: TVYHBSINTHHOMN-ODGCEGHHSA-N
• XLogP: -2.46
• TPSA: 554.75 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 63
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1690.11
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate?

The IUPAC name of methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate (CID 166480129) is methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate.

What is the SMILES notation for methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate?

The canonical SMILES for methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate is COC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)NCCCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)COCCC(=O)NCCCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate?

The InChIKey is TVYHBSINTHHOMN-ODGCEGHHSA-N. The full InChI is InChI=1S/C74H132N10O27S3/c1-48(88)81-62-68(102)65(99)51(42-85)109-71(62)112-39-27-57(94)78-33-19-11-16-30-75-54(91)24-36-106-45-74(84-60(97)22-14-9-7-5-6-8-10-15-23-61(98)105-4,46-107-37-25-55(92)76-31-17-12-20-34-79-58(95)28-40-113-72-63(82-49(2)89)69(103)66(100)52(43-86)110-72)47-108-38-26-56(93)77-32-18-13-21-35-80-59(96)29-41-114-73-64(83-50(3)90)70(104)67(101)53(44-87)111-73/h51-53,62-73,85-87,99-104H,5-47H2,1-4H3,(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,95)(H,80,96)(H,81,88)(H,82,89)(H,83,90)(H,84,97)/t51-,52-,53-,62-,63-,64?,65+,66+,67+,68-,69-,70-,71+,72+,73+/m1/s1.

What are the key properties of methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate?

methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate has a molecular weight of 1690.11 g/mol, XLogP of -2.46, 63 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 166480129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).