(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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

C73H133N13O13S — CID 123216700

About (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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 123216700) has the molecular formula C73H133N13O13S and a molecular weight of 1433.01 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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)-30-ethyl-33-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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: 123216700
• Molecular Formula: C73H133N13O13S
• Molecular Weight: 1433.01 g/mol
• Exact Mass: 1431.99
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCN2CCN(CC(C)C)CC2)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/C73H133N13O13S/c1-27-29-30-49(15)61(87)60-65(91)76-52(28-2)67(93)82(24)57(42-100-36-35-85-31-33-86(34-32-85)41-46(9)10)70(96)81(23)56(40-73(18,19)99)64(90)77-58(47(11)12)71(97)78(20)53(37-43(3)4)63(89)74-50(16)62(88)75-51(17)66(92)79(21)54(38-44(5)6)68(94)80(22)55(39-45(7)8)69(95)83(25)59(48(13)14)72(98)84(60)26/h27,29,43-61,87,99H,28,30-42H2,1-26H3,(H,74,89)(H,75,88)(H,76,91)(H,77,90)/t49-,50+,51-,52+,53+,54+,55+,56+,57-,58+,59+,60+,61-/m1/s1
• InChIKey: QDWOVFIOXJGEPB-TUAUPLEFSA-N
• XLogP: 3.76
• TPSA: 305.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.01
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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)-30-ethyl-33-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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)-30-ethyl-33-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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 123216700) is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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)-30-ethyl-33-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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)-30-ethyl-33-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCN2CCN(CC(C)C)CC2)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)-30-ethyl-33-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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 QDWOVFIOXJGEPB-TUAUPLEFSA-N. The full InChI is InChI=1S/C73H133N13O13S/c1-27-29-30-49(15)61(87)60-65(91)76-52(28-2)67(93)82(24)57(42-100-36-35-85-31-33-86(34-32-85)41-46(9)10)70(96)81(23)56(40-73(18,19)99)64(90)77-58(47(11)12)71(97)78(20)53(37-43(3)4)63(89)74-50(16)62(88)75-51(17)66(92)79(21)54(38-44(5)6)68(94)80(22)55(39-45(7)8)69(95)83(25)59(48(13)14)72(98)84(60)26/h27,29,43-61,87,99H,28,30-42H2,1-26H3,(H,74,89)(H,75,88)(H,76,91)(H,77,90)/t49-,50+,51-,52+,53+,54+,55+,56+,57-,58+,59+,60+,61-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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 1433.01 g/mol, XLogP of 3.76, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(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)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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 123216700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).