(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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

C72H132N12O13S — CID 140613629

About (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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 (PubChem CID 140613629) has the molecular formula C72H132N12O13S and a molecular weight of 1405.99 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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
• PubChem CID: 140613629
• Molecular Formula: C72H132N12O13S
• Molecular Weight: 1405.99 g/mol
• Exact Mass: 1404.98
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCN(CC)CC(C)(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/C72H132N12O13S/c1-29-32-33-47(14)59(85)58-63(89)75-50(30-2)65(91)81(26)55(40-98-35-34-84(31-3)41-71(17,18)19)68(94)80(25)54(39-72(20,21)97)62(88)76-56(45(10)11)69(95)77(22)51(36-42(4)5)61(87)73-48(15)60(86)74-49(16)64(90)78(23)52(37-43(6)7)66(92)79(24)53(38-44(8)9)67(93)82(27)57(46(12)13)70(96)83(58)28/h29,32,42-59,85,97H,30-31,33-41H2,1-28H3,(H,73,87)(H,74,86)(H,75,89)(H,76,88)/b32-29+/t47-,48+,49-,50+,51+,52+,53+,54+,55-,56+,57+,58+,59-/m1/s1
• InChIKey: VZWSHIRFNZYTED-GKPGTORFSA-N
• XLogP: 4.85
• TPSA: 302.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.99
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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?

The IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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 (CID 140613629) is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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.

What is the SMILES notation for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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?

The canonical SMILES for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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 is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCN(CC)CC(C)(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-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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?

The InChIKey is VZWSHIRFNZYTED-GKPGTORFSA-N. The full InChI is InChI=1S/C72H132N12O13S/c1-29-32-33-47(14)59(85)58-63(89)75-50(30-2)65(91)81(26)55(40-98-35-34-84(31-3)41-71(17,18)19)68(94)80(25)54(39-72(20,21)97)62(88)76-56(45(10)11)69(95)77(22)51(36-42(4)5)61(87)73-48(15)60(86)74-49(16)64(90)78(23)52(37-43(6)7)66(92)79(24)53(38-44(8)9)67(93)82(27)57(46(12)13)70(96)83(58)28/h29,32,42-59,85,97H,30-31,33-41H2,1-28H3,(H,73,87)(H,74,86)(H,75,89)(H,76,88)/b32-29+/t47-,48+,49-,50+,51+,52+,53+,54+,55-,56+,57+,58+,59-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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 has a molecular weight of 1405.99 g/mol, XLogP of 4.85, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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 is sourced from PubChem (CID 140613629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).