hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate

C68H86Na16O43S8 — CID 90663220

IUPAChexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate
SMILESO=C([O-])CC(SCCCOC[C@H]1O[C@@](COCCCSC(CC(=O)[O-])C(=O)[O-])(O[C@H]2O[C@H](COCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H]2OCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H]1OCCCSC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C68H102O43S8.16Na/c69-46(70)25-38(59(85)86)112-17-1-9-101-33-36-54(104-12-4-20-115-41(62(91)92)28-49(75)76)56(106-14-6-22-117-43(64(95)96)30-51(79)80)57(107-15-7-23-118-44(65(97)98)31-52(81)82)67(109-36)111-68(35-103-11-3-19-114-40(61(89)90)27-48(73)74)58(108-16-8-24-119-45(66(99)100)32-53(83)84)55(105-13-5-21-116-42(63(93)94)29-50(77)78)37(110-68)34-102-10-2-18-113-39(60(87)88)26-47(71)72;;;;;;;;;;;;;;;;/h36-45,54-58,67H,1-35H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100);;;;;;;;;;;;;;;;/q;16*+1/p-16/t36-,37-,38?,39?,40?,41?,42?,43?,44?,45?,54-,55-,56+,57-,58+,67-,68+;;;;;;;;;;;;;;;;/m1................/s1
InChIKeyYCPGNWSHWSVXMS-FIIGNIJVSA-A
MW2215.77 g/mol
LogP-66.08
Rot. Bonds77

About hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate

hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate (PubChem CID 90663220) has the molecular formula C68H86Na16O43S8 and a molecular weight of 2215.77 g/mol. Its IUPAC name is hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate.

Molecular Properties

Compound Namehexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate
PubChem CID90663220
Molecular FormulaC68H86Na16O43S8
Molecular Weight2215.77 g/mol
Exact Mass2214.07
IUPAC Namehexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate
SMILESO=C([O-])CC(SCCCOC[C@H]1O[C@@](COCCCSC(CC(=O)[O-])C(=O)[O-])(O[C@H]2O[C@H](COCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H]2OCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H]1OCCCSC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C68H102O43S8.16Na/c69-46(70)25-38(59(85)86)112-17-1-9-101-33-36-54(104-12-4-20-115-41(62(91)92)28-49(75)76)56(106-14-6-22-117-43(64(95)96)30-51(79)80)57(107-15-7-23-118-44(65(97)98)31-52(81)82)67(109-36)111-68(35-103-11-3-19-114-40(61(89)90)27-48(73)74)58(108-16-8-24-119-45(66(99)100)32-53(83)84)55(105-13-5-21-116-42(63(93)94)29-50(77)78)37(110-68)34-102-10-2-18-113-39(60(87)88)26-47(71)72;;;;;;;;;;;;;;;;/h36-45,54-58,67H,1-35H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100);;;;;;;;;;;;;;;;/q;16*+1/p-16/t36-,37-,38?,39?,40?,41?,42?,43?,44?,45?,54-,55-,56+,57-,58+,67-,68+;;;;;;;;;;;;;;;;/m1................/s1
InChIKeyYCPGNWSHWSVXMS-FIIGNIJVSA-A
XLogP-66.08
TPSA743.61 Ų
H-Bond Donors
H-Bond Acceptors51
Rotatable Bonds77
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002215.77
LogP ≤ 5-66.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate?
The IUPAC name of hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate (CID 90663220) is hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate.
What is the SMILES notation for hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate?
The canonical SMILES for hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate is O=C([O-])CC(SCCCOC[C@H]1O[C@@](COCCCSC(CC(=O)[O-])C(=O)[O-])(O[C@H]2O[C@H](COCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H]2OCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H]1OCCCSC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate?
The InChIKey is YCPGNWSHWSVXMS-FIIGNIJVSA-A. The full InChI is InChI=1S/C68H102O43S8.16Na/c69-46(70)25-38(59(85)86)112-17-1-9-101-33-36-54(104-12-4-20-115-41(62(91)92)28-49(75)76)56(106-14-6-22-117-43(64(95)96)30-51(79)80)57(107-15-7-23-118-44(65(97)98)31-52(81)82)67(109-36)111-68(35-103-11-3-19-114-40(61(89)90)27-48(73)74)58(108-16-8-24-119-45(66(99)100)32-53(83)84)55(105-13-5-21-116-42(63(93)94)29-50(77)78)37(110-68)34-102-10-2-18-113-39(60(87)88)26-47(71)72;;;;;;;;;;;;;;;;/h36-45,54-58,67H,1-35H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100);;;;;;;;;;;;;;;;/q;16*+1/p-16/t36-,37-,38?,39?,40?,41?,42?,43?,44?,45?,54-,55-,56+,57-,58+,67-,68+;;;;;;;;;;;;;;;;/m1................/s1.
What are the key properties of hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate?
hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate has a molecular weight of 2215.77 g/mol, XLogP of -66.08, 77 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecasodium;2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxylatoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]butanedioate is sourced from PubChem (CID 90663220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).