methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate

C79H128O46S8 — CID 161223040

About methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate

methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate (PubChem CID 161223040) has the molecular formula C79H128O46S8 and a molecular weight of 2070.38 g/mol. Its IUPAC name is methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate
• PubChem CID: 161223040
• Molecular Formula: C79H128O46S8
• Molecular Weight: 2070.38 g/mol
• Exact Mass: 2068.54
• IUPAC Name: methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate
• SMILES: CCCSCC1O[C@@H]2O[C@@H]3C(CSCCC(=O)OC)O[C@H](O[C@@H]4C(CSCCC(=O)OC)O[C@H](O[C@@H]5C(CSCCC(=O)OC)OC(O[C@@H]6C(CSCCCOC=O)O[C@H](O[C@@H]7C(O)[C@@H](OC(CSCCCOC=O)[C@H]7O)O[C@@H]7C(CSCCCOC=O)O[C@H](O[C@@H]8C(CSCCCOC=O)O[C@H](O[C@H]1[C@H](O)C2O)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/C79H128O46S8/c1-5-17-126-26-38-64-49(88)56(95)72(111-38)121-67-42(30-131-22-10-45(84)103-2)115-76(59(98)52(67)91)123-69-44(32-133-24-12-47(86)105-4)116-77(60(99)53(69)92)122-68-43(31-132-23-11-46(85)104-3)114-75(58(97)51(68)90)120-66-40(28-129-20-8-15-108-35-82)117-78(62(101)55(66)94)125-71-48(87)37(25-127-18-6-13-106-33-80)110-79(63(71)102)124-70-41(29-130-21-9-16-109-36-83)113-74(61(100)54(70)93)119-65-39(27-128-19-7-14-107-34-81)112-73(118-64)57(96)50(65)89/h33-44,48-79,87-102H,5-32H2,1-4H3/t37?,38?,39?,40?,41?,42?,43?,44?,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-,73-,74-,75?,76-,77-,78-,79+/m1/s1
• InChIKey: UCVUZKUVCYWTSK-PSHJQYJCSA-N
• XLogP: -6.13
• TPSA: 655.46 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 54
• Rotatable Bonds: 47
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.38
LogP ≤ 5	-6.13
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate?

The IUPAC name of methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate (CID 161223040) is methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate.

What is the SMILES notation for methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate?

The canonical SMILES for methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate is CCCSCC1O[C@@H]2O[C@@H]3C(CSCCC(=O)OC)O[C@H](O[C@@H]4C(CSCCC(=O)OC)O[C@H](O[C@@H]5C(CSCCC(=O)OC)OC(O[C@@H]6C(CSCCCOC=O)O[C@H](O[C@@H]7C(O)[C@@H](OC(CSCCCOC=O)[C@H]7O)O[C@@H]7C(CSCCCOC=O)O[C@H](O[C@@H]8C(CSCCCOC=O)O[C@H](O[C@H]1[C@H](O)C2O)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 methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate?

The InChIKey is UCVUZKUVCYWTSK-PSHJQYJCSA-N. The full InChI is InChI=1S/C79H128O46S8/c1-5-17-126-26-38-64-49(88)56(95)72(111-38)121-67-42(30-131-22-10-45(84)103-2)115-76(59(98)52(67)91)123-69-44(32-133-24-12-47(86)105-4)116-77(60(99)53(69)92)122-68-43(31-132-23-11-46(85)104-3)114-75(58(97)51(68)90)120-66-40(28-129-20-8-15-108-35-82)117-78(62(101)55(66)94)125-71-48(87)37(25-127-18-6-13-106-33-80)110-79(63(71)102)124-70-41(29-130-21-9-16-109-36-83)113-74(61(100)54(70)93)119-65-39(27-128-19-7-14-107-34-81)112-73(118-64)57(96)50(65)89/h33-44,48-79,87-102H,5-32H2,1-4H3/t37?,38?,39?,40?,41?,42?,43?,44?,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-,73-,74-,75?,76-,77-,78-,79+/m1/s1.

What are the key properties of methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate?

methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate has a molecular weight of 2070.38 g/mol, XLogP of -6.13, 47 rotatable bonds, 16 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(1S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33R,36S,37S,39S,42R,45R,47R,49R,51R,53R,55R,56S)-25,30,35,41-tetrakis(3-formyloxypropylsulfanylmethyl)-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15-bis[(3-methoxy-3-oxopropyl)sulfanylmethyl]-20-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontan-5-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 161223040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).