(3S,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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

C64H116N12O12S — CID 91305896

About (3S,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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 (PubChem CID 91305896) has the molecular formula C64H116N12O12S and a molecular weight of 1277.77 g/mol. Its IUPAC name is (3S,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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.

Molecular Properties

• Compound Name: (3S,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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
• PubChem CID: 91305896
• Molecular Formula: C64H116N12O12S
• Molecular Weight: 1277.77 g/mol
• Exact Mass: 1276.86
• IUPAC Name: (3S,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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
• SMILES: CC=CC[C@@H](C)[C@@H](O)C1C(=O)N[C@H](CC)C(=O)N(C)C(SCCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)C(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/C64H116N12O12S/c1-25-27-28-41(15)52(77)51-56(81)68-44(26-2)58(83)76(24)64(89-30-29-65)63(88)71(19)46(32-36(5)6)55(80)69-49(39(11)12)61(86)70(18)45(31-35(3)4)54(79)66-42(16)53(78)67-43(17)57(82)72(20)47(33-37(7)8)59(84)73(21)48(34-38(9)10)60(85)74(22)50(40(13)14)62(87)75(51)23/h25,27,35-52,64,77H,26,28-34,65H2,1-24H3,(H,66,79)(H,67,78)(H,68,81)(H,69,80)/t41-,42-,43+,44-,45?,46+,47-,48-,49-,50+,51?,52-,64?/m1/s1
• InChIKey: MAAUGMVYQGRDOF-IUZRASTOSA-N
• XLogP: 3.29
• TPSA: 304.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.77
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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?

The IUPAC name of (3S,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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 (CID 91305896) is (3S,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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.

What is the SMILES notation for (3S,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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?

The canonical SMILES for (3S,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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 is CC=CC[C@@H](C)[C@@H](O)C1C(=O)N[C@H](CC)C(=O)N(C)C(SCCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)C(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,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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?

The InChIKey is MAAUGMVYQGRDOF-IUZRASTOSA-N. The full InChI is InChI=1S/C64H116N12O12S/c1-25-27-28-41(15)52(77)51-56(81)68-44(26-2)58(83)76(24)64(89-30-29-65)63(88)71(19)46(32-36(5)6)55(80)69-49(39(11)12)61(86)70(18)45(31-35(3)4)54(79)66-42(16)53(78)67-43(17)57(82)72(20)47(33-37(7)8)59(84)73(21)48(34-38(9)10)60(85)74(22)50(40(13)14)62(87)75(51)23/h25,27,35-52,64,77H,26,28-34,65H2,1-24H3,(H,66,79)(H,67,78)(H,68,81)(H,69,80)/t41-,42-,43+,44-,45?,46+,47-,48-,49-,50+,51?,52-,64?/m1/s1.

What are the key properties of (3S,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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 has a molecular weight of 1277.77 g/mol, XLogP of 3.29, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9R,12S,15R,21R,24S,30R)-27-(2-aminoethylsulfanyl)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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 is sourced from PubChem (CID 91305896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).