(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane

C139H258N24O26S2 — CID 159985811

About (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane

(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane (PubChem CID 159985811) has the molecular formula C139H258N24O26S2 and a molecular weight of 2745.87 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane
• PubChem CID: 159985811
• Molecular Formula: C139H258N24O26S2
• Molecular Weight: 2745.87 g/mol
• Exact Mass: 2743.90
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane
• SMILES: C.C.C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCCCN)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCCCNC(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C70H128N12O13S.C67H122N12O13S.2CH4/c1-27-29-32-46(15)58(83)57-62(87)74-49(28-2)64(89)80(24)54(39-96-34-31-30-33-71-45(13)14)67(92)79(23)53(38-70(18,19)95)61(86)75-55(43(9)10)68(93)76(20)50(35-40(3)4)60(85)72-47(16)59(84)73-48(17)63(88)77(21)51(36-41(5)6)65(90)78(22)52(37-42(7)8)66(91)81(25)56(44(11)12)69(94)82(57)26;1-25-27-30-43(13)55(80)54-59(84)71-46(26-2)61(86)77(22)51(37-93-32-29-28-31-68)64(89)76(21)50(36-67(16,17)92)58(83)72-52(41(9)10)65(90)73(18)47(33-38(3)4)57(82)69-44(14)56(81)70-45(15)60(85)74(19)48(34-39(5)6)62(87)75(20)49(35-40(7)8)63(88)78(23)53(42(11)12)66(91)79(54)24;;/h27,29,40-58,71,83,95H,28,30-39H2,1-26H3,(H,72,85)(H,73,84)(H,74,87)(H,75,86);25,27,38-55,80,92H,26,28-37,68H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83);2*1H4/b29-27+;27-25+;;/t46-,47+,48-,49+,50+,51+,52+,53+,54-,55+,56+,57+,58-;43-,44+,45-,46+,47+,48+,49+,50+,51-,52+,53+,54+,55-;;/m11../s1
• InChIKey: OGHZPEZPMARWEM-TYXVJGDQSA-N
• XLogP: 8.76
• TPSA: 636.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 44
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2745.87
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane?

The IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane (CID 159985811) is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane.

What is the SMILES notation for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane?

The canonical SMILES for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane is C.C.C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCCCN)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCCCNC(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane?

The InChIKey is OGHZPEZPMARWEM-TYXVJGDQSA-N. The full InChI is InChI=1S/C70H128N12O13S.C67H122N12O13S.2CH4/c1-27-29-32-46(15)58(83)57-62(87)74-49(28-2)64(89)80(24)54(39-96-34-31-30-33-71-45(13)14)67(92)79(23)53(38-70(18,19)95)61(86)75-55(43(9)10)68(93)76(20)50(35-40(3)4)60(85)72-47(16)59(84)73-48(17)63(88)77(21)51(36-41(5)6)65(90)78(22)52(37-42(7)8)66(91)81(25)56(44(11)12)69(94)82(57)26;1-25-27-30-43(13)55(80)54-59(84)71-46(26-2)61(86)77(22)51(37-93-32-29-28-31-68)64(89)76(21)50(36-67(16,17)92)58(83)72-52(41(9)10)65(90)73(18)47(33-38(3)4)57(82)69-44(14)56(81)70-45(15)60(85)74(19)48(34-39(5)6)62(87)75(20)49(35-40(7)8)63(88)78(23)53(42(11)12)66(91)79(54)24;;/h27,29,40-58,71,83,95H,28,30-39H2,1-26H3,(H,72,85)(H,73,84)(H,74,87)(H,75,86);25,27,38-55,80,92H,26,28-37,68H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83);2*1H4/b29-27+;27-25+;;/t46-,47+,48-,49+,50+,51+,52+,53+,54-,55+,56+,57+,58-;43-,44+,45-,46+,47+,48+,49+,50+,51-,52+,53+,54+,55-;;/m11../s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane?

(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane has a molecular weight of 2745.87 g/mol, XLogP of 8.76, 44 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane is sourced from PubChem (CID 159985811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).