heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate

C70H103Na7O46S8 — CID 171382757

About heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate

heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate (PubChem CID 171382757) has the molecular formula C70H103Na7O46S8 and a molecular weight of 2098.01 g/mol. Its IUPAC name is heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate.

Molecular Properties

• Compound Name: heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate
• PubChem CID: 171382757
• Molecular Formula: C70H103Na7O46S8
• Molecular Weight: 2098.01 g/mol
• Exact Mass: 2096.28
• IUPAC Name: heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate
• SMILES: CSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC(=O)[O-])O[C@H]3C(O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(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]6CSCCC(=O)[O-])O[C@H]6C(O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)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-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C70H110O46S8.7Na/c1-117-16-24-55-39(85)47(93)63(101-24)110-56-25(17-118-9-2-32(71)72)103-65(49(95)41(56)87)112-58-27(19-120-11-4-34(75)76)105-67(51(97)43(58)89)114-60-29(21-122-13-6-36(79)80)107-69(53(99)45(60)91)116-62-31(23-124-15-8-38(83)84)108-70(54(100)46(62)92)115-61-30(22-123-14-7-37(81)82)106-68(52(98)44(61)90)113-59-28(20-121-12-5-35(77)78)104-66(50(96)42(59)88)111-57-26(18-119-10-3-33(73)74)102-64(109-55)48(94)40(57)86;;;;;;;/h24-31,39-70,85-100H,2-23H2,1H3,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84);;;;;;;/q;7*+1/p-7/t24-,25-,26-,27-,28-,29-,30-,31-,39-,40-,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-;;;;;;;/m1......./s1
• InChIKey: OGDORKFJYKSERX-GKIZJKTBSA-G
• XLogP: -37.84
• TPSA: 752.27 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 54
• Rotatable Bonds: 37
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2098.01
LogP ≤ 5	-37.84
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate?

The IUPAC name of heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate (CID 171382757) is heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate.

What is the SMILES notation for heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate?

The canonical SMILES for heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate is CSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC(=O)[O-])O[C@H]3C(O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(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]6CSCCC(=O)[O-])O[C@H]6C(O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)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-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate?

The InChIKey is OGDORKFJYKSERX-GKIZJKTBSA-G. The full InChI is InChI=1S/C70H110O46S8.7Na/c1-117-16-24-55-39(85)47(93)63(101-24)110-56-25(17-118-9-2-32(71)72)103-65(49(95)41(56)87)112-58-27(19-120-11-4-34(75)76)105-67(51(97)43(58)89)114-60-29(21-122-13-6-36(79)80)107-69(53(99)45(60)91)116-62-31(23-124-15-8-38(83)84)108-70(54(100)46(62)92)115-61-30(22-123-14-7-37(81)82)106-68(52(98)44(61)90)113-59-28(20-121-12-5-35(77)78)104-66(50(96)42(59)88)111-57-26(18-119-10-3-33(73)74)102-64(109-55)48(94)40(57)86;;;;;;;/h24-31,39-70,85-100H,2-23H2,1H3,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84);;;;;;;/q;7*+1/p-7/t24-,25-,26-,27-,28-,29-,30-,31-,39-,40-,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-;;;;;;;/m1......./s1.

What are the key properties of heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate?

heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate has a molecular weight of 2098.01 g/mol, XLogP of -37.84, 37 rotatable bonds, 16 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for heptasodium;3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-10,15,20,25,30,35-hexakis(2-carboxylatoethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-40-(methylsulfanylmethyl)-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]propanoate is sourced from PubChem (CID 171382757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).