3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid

C68H114O38S8 — CID 160937069

About 3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid

3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid (PubChem CID 160937069) has the molecular formula C68H114O38S8 and a molecular weight of 1796.16 g/mol. Its IUPAC name is 3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid
• PubChem CID: 160937069
• Molecular Formula: C68H114O38S8
• Molecular Weight: 1796.16 g/mol
• Exact Mass: 1794.48
• IUPAC Name: 3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid
• SMILES: CCCSCC1O[C@@H]2O[C@@H]3C(CSCCC(=O)O)O[C@H](O[C@@H]4C(CSCCC(=O)O)O[C@H](O[C@@H]5C(CSCCC(=O)O)OC(O[C@@H]6C(CSCC)O[C@H](O[C@@H]7C(CSCC)O[C@@H](O[C@@H]8C(CSCC)O[C@H](O[C@@H]9C(CSCC)O[C@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]9O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)[C@@H](O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O
• InChI: InChI=1S/C68H114O38S8/c1-6-14-111-22-30-57-41(79)49(87)65(95-30)104-58-32(24-113-16-12-35(71)72)97-67(51(89)43(58)81)106-60-33(25-114-17-13-36(73)74)98-68(52(90)44(60)82)105-59-31(23-112-15-11-34(69)70)96-66(50(88)42(59)80)102-56-29(21-110-10-5)93-63(47(85)39(56)77)100-54-27(19-108-8-3)91-61(45(83)37(54)75)99-53-26(18-107-7-2)92-62(46(84)38(53)76)101-55-28(20-109-9-4)94-64(103-57)48(86)40(55)78/h26-33,37-68,75-90H,6-25H2,1-5H3,(H,69,70)(H,71,72)(H,73,74)/t26?,27?,28?,29?,30?,31?,32?,33?,37-,38-,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-/m1/s1
• InChIKey: OXOCPTGKXCZVOE-MWBIESOMSA-N
• XLogP: -4.57
• TPSA: 583.26 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 43
• Rotatable Bonds: 31
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.16
LogP ≤ 5	-4.57
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid (CID 160937069) is 3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid is CCCSCC1O[C@@H]2O[C@@H]3C(CSCCC(=O)O)O[C@H](O[C@@H]4C(CSCCC(=O)O)O[C@H](O[C@@H]5C(CSCCC(=O)O)OC(O[C@@H]6C(CSCC)O[C@H](O[C@@H]7C(CSCC)O[C@@H](O[C@@H]8C(CSCC)O[C@H](O[C@@H]9C(CSCC)O[C@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]9O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)[C@@H](O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O.

What is the InChIKey of 3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid?

The InChIKey is OXOCPTGKXCZVOE-MWBIESOMSA-N. The full InChI is InChI=1S/C68H114O38S8/c1-6-14-111-22-30-57-41(79)49(87)65(95-30)104-58-32(24-113-16-12-35(71)72)97-67(51(89)43(58)81)106-60-33(25-114-17-13-36(73)74)98-68(52(90)44(60)82)105-59-31(23-112-15-11-34(69)70)96-66(50(88)42(59)80)102-56-29(21-110-10-5)93-63(47(85)39(56)77)100-54-27(19-108-8-3)91-61(45(83)37(54)75)99-53-26(18-107-7-2)92-62(46(84)38(53)76)101-55-28(20-109-9-4)94-64(103-57)48(86)40(55)78/h26-33,37-68,75-90H,6-25H2,1-5H3,(H,69,70)(H,71,72)(H,73,74)/t26?,27?,28?,29?,30?,31?,32?,33?,37-,38-,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-/m1/s1.

What are the key properties of 3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid?

3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid has a molecular weight of 1796.16 g/mol, XLogP of -4.57, 31 rotatable bonds, 19 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,3S,6S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38R,41R,43R,45R,47R,49R,51R,53R,54S,55R)-15,20-bis(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 160937069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).