(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone

C67H119N9O13 — CID 159153698

About (2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone

(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (PubChem CID 159153698) has the molecular formula C67H119N9O13 and a molecular weight of 1258.74 g/mol. Its IUPAC name is (2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
• PubChem CID: 159153698
• Molecular Formula: C67H119N9O13
• Molecular Weight: 1258.74 g/mol
• Exact Mass: 1257.89
• IUPAC Name: (2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-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](OCCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)C[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/C67H119N9O13/c1-25-27-28-44(15)58(80)57-59(81)69-48(26-2)62(84)76(24)67(89-30-29-68)66(88)71(19)50(32-39(5)6)55(79)37-47(42(11)12)61(83)70(18)49(31-38(3)4)54(78)35-45(16)53(77)36-46(17)60(82)72(20)51(33-40(7)8)63(85)73(21)52(34-41(9)10)64(86)74(22)56(43(13)14)65(87)75(57)23/h25,27,38-52,56-58,67,80H,26,28-37,68H2,1-24H3,(H,69,81)/b27-25+/t44-,45-,46+,47+,48+,49+,50+,51+,52+,56+,57+,58-,67-/m1/s1
• InChIKey: XINIDGYBAWYKEU-HIIAXXQMSA-N
• XLogP: 5.84
• TPSA: 277.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.74
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
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 (2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The IUPAC name of (2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (CID 159153698) is (2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-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](OCCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)C[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 (2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The InChIKey is XINIDGYBAWYKEU-HIIAXXQMSA-N. The full InChI is InChI=1S/C67H119N9O13/c1-25-27-28-44(15)58(80)57-59(81)69-48(26-2)62(84)76(24)67(89-30-29-68)66(88)71(19)50(32-39(5)6)55(79)37-47(42(11)12)61(83)70(18)49(31-38(3)4)54(78)35-45(16)53(77)36-46(17)60(82)72(20)51(33-40(7)8)63(85)73(21)52(34-41(9)10)64(86)74(22)56(43(13)14)65(87)75(57)23/h25,27,38-52,56-58,67,80H,26,28-37,68H2,1-24H3,(H,69,81)/b27-25+/t44-,45-,46+,47+,48+,49+,50+,51+,52+,56+,57+,58-,67-/m1/s1.

What are the key properties of (2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone has a molecular weight of 1258.74 g/mol, XLogP of 5.84, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-17-(2-aminoethoxy)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,20,26-tetrakis(2-methylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 159153698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).