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

C68H124N12O13S — CID 140773648

About (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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 140773648) has the molecular formula C68H124N12O13S and a molecular weight of 1349.88 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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: 140773648
• Molecular Formula: C68H124N12O13S
• Molecular Weight: 1349.88 g/mol
• Exact Mass: 1348.91
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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](SCCCN(C)C)C(=O)N(C)[C@@H](COCC(C)C)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/C68H124N12O13S/c1-27-29-31-45(15)56(81)55-60(85)71-48(28-2)62(87)80(26)68(94-33-30-32-73(18)19)67(92)77(23)52(38-93-37-42(9)10)59(84)72-53(43(11)12)65(90)74(20)49(34-39(3)4)58(83)69-46(16)57(82)70-47(17)61(86)75(21)50(35-40(5)6)63(88)76(22)51(36-41(7)8)64(89)78(24)54(44(13)14)66(91)79(55)25/h27,29,39-56,68,81H,28,30-38H2,1-26H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b29-27+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-,68-/m1/s1
• InChIKey: ZJDGRANGCMPGIR-KCSJPXALSA-N
• XLogP: 3.91
• TPSA: 291.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1349.88
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
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,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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 140773648) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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](SCCCN(C)C)C(=O)N(C)[C@@H](COCC(C)C)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,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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 ZJDGRANGCMPGIR-KCSJPXALSA-N. The full InChI is InChI=1S/C68H124N12O13S/c1-27-29-31-45(15)56(81)55-60(85)71-48(28-2)62(87)80(26)68(94-33-30-32-73(18)19)67(92)77(23)52(38-93-37-42(9)10)59(84)72-53(43(11)12)65(90)74(20)49(34-39(3)4)58(83)69-46(16)57(82)70-47(17)61(86)75(21)50(35-40(5)6)63(88)76(22)51(36-41(7)8)64(89)78(24)54(44(13)14)66(91)79(55)25/h27,29,39-56,68,81H,28,30-38H2,1-26H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b29-27+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-,68-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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 1349.88 g/mol, XLogP of 3.91, 22 rotatable bonds, 5 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,27R,30S,33S)-27-[3-(dimethylamino)propylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methylpropoxymethyl)-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 140773648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).