(3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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

C68H124N12O12S — CID 140668736

About (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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 140668736) has the molecular formula C68H124N12O12S and a molecular weight of 1333.88 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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: 140668736
• Molecular Formula: C68H124N12O12S
• Molecular Weight: 1333.88 g/mol
• Exact Mass: 1332.92
• IUPAC Name: (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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](C(C)C)C(=O)N(C)[C@H](CSCCN(C)C)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/C68H124N12O12S/c1-28-29-30-45(16)57(81)56-61(85)72-54(43(12)13)67(91)78(25)52(37-93-32-31-73(19)20)65(89)74(21)49(34-39(4)5)60(84)71-53(42(10)11)66(90)75(22)48(33-38(2)3)59(83)69-46(17)58(82)70-47(18)62(86)76(23)50(35-40(6)7)63(87)77(24)51(36-41(8)9)64(88)79(26)55(44(14)15)68(92)80(56)27/h28-29,38-57,81H,30-37H2,1-27H3,(H,69,83)(H,70,82)(H,71,84)(H,72,85)/b29-28+/t45-,46+,47-,48?,49+,50+,51+,52-,53+,54+,55+,56+,57-/m1/s1
• InChIKey: PJXRKOPERNSZPL-DWHSVPLBSA-N
• XLogP: 4.18
• TPSA: 282.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1333.88
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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 140668736) is (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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](C(C)C)C(=O)N(C)[C@H](CSCCN(C)C)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,6S,9S,12R,15S,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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 PJXRKOPERNSZPL-DWHSVPLBSA-N. The full InChI is InChI=1S/C68H124N12O12S/c1-28-29-30-45(16)57(81)56-61(85)72-54(43(12)13)67(91)78(25)52(37-93-32-31-73(19)20)65(89)74(21)49(34-39(4)5)60(84)71-53(42(10)11)66(90)75(22)48(33-38(2)3)59(83)69-46(17)58(82)70-47(18)62(86)76(23)50(35-40(6)7)63(87)77(24)51(36-41(8)9)64(88)79(26)55(44(14)15)68(92)80(56)27/h28-29,38-57,81H,30-37H2,1-27H3,(H,69,83)(H,70,82)(H,71,84)(H,72,85)/b29-28+/t45-,46+,47-,48?,49+,50+,51+,52-,53+,54+,55+,56+,57-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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 1333.88 g/mol, XLogP of 4.18, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-27-[2-(dimethylamino)ethylsulfanylmethyl]-33-[(E,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)-3,21,30-tri(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 140668736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).