Sugammadex

C₇₂H₁₁₂O₄₈S₈ — CID 6918585

About Sugammadex

Sugammadex (PubChem CID 6918585) has the molecular formula C₇₂H₁₁₂O₄₈S₈ and a molecular weight of 2002.18 g/mol. Its IUPAC name is 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis(2-carboxyethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: Sugammadex
• PubChem CID: 6918585
• Molecular Formula: C₇₂H₁₁₂O₄₈S₈
• Molecular Weight: 2002.18 g/mol
• Exact Mass: 2000.41
• IUPAC Name: 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis(2-carboxyethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid
• SMILES: O=C(O)CCSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4CSCCC(=O)O)O[C@@H]3CSCCC(=O)O
• InChI: InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1
• InChIKey: WHRODDIHRRDWEW-VTHZAVIASA-N
• XLogP: -7.68
• TPSA: 769.76 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 48
• Rotatable Bonds: 40
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.18
LogP ≤ 5	-7.68
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sugammadex?

The IUPAC name of Sugammadex (CID 6918585) is 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis(2-carboxyethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid.

What is the SMILES notation for Sugammadex?

The canonical SMILES for Sugammadex is O=C(O)CCSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4CSCCC(=O)O)O[C@@H]3CSCCC(=O)O.

What is the InChIKey of Sugammadex?

The InChIKey is WHRODDIHRRDWEW-VTHZAVIASA-N. The full InChI is InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1.

What are the key properties of Sugammadex?

Sugammadex has a molecular weight of 2002.18 g/mol, XLogP of -7.68, 40 rotatable bonds, 24 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for Sugammadex is sourced from PubChem (CID 6918585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6918585 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4233 — approved-drug record (CC BY-SA 4.0)

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