(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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

C68H119N13O14 — CID 163706164

About (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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 163706164) has the molecular formula C68H119N13O14 and a molecular weight of 1342.78 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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: 163706164
• Molecular Formula: C68H119N13O14
• Molecular Weight: 1342.78 g/mol
• Exact Mass: 1341.90
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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@@H]1NC(=O)[C@H]([C@H](C)COCC(=O)N2CCNCC2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C1=O
• InChI: InChI=1S/C68H119N13O14/c1-25-27-28-43(13)57(83)56-61(87)72-48(26-2)64(90)74(18)47(17)63(89)79(23)55(44(14)36-95-37-52(82)81-31-29-69-30-32-81)60(86)73-53(41(9)10)67(93)75(19)49(33-38(3)4)59(85)70-45(15)58(84)71-46(16)62(88)76(20)50(34-39(5)6)65(91)77(21)51(35-40(7)8)66(92)78(22)54(42(11)12)68(94)80(56)24/h25,27,38-40,42-51,53-57,69,83H,9,26,28-37H2,1-8,10-24H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)/b27-25+/t43-,44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56+,57-/m1/s1
• InChIKey: KFGMPDNXHWOSME-XVQQNMMTSA-N
• XLogP: 1.62
• TPSA: 320.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.78
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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 163706164) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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@@H]1NC(=O)[C@H]([C@H](C)COCC(=O)N2CCNCC2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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 KFGMPDNXHWOSME-XVQQNMMTSA-N. The full InChI is InChI=1S/C68H119N13O14/c1-25-27-28-43(13)57(83)56-61(87)72-48(26-2)64(90)74(18)47(17)63(89)79(23)55(44(14)36-95-37-52(82)81-31-29-69-30-32-81)60(86)73-53(41(9)10)67(93)75(19)49(33-38(3)4)59(85)70-45(15)58(84)71-46(16)62(88)76(20)50(34-39(5)6)65(91)77(21)51(35-40(7)8)66(92)78(22)54(42(11)12)68(94)80(56)24/h25,27,38-40,42-51,53-57,69,83H,9,26,28-37H2,1-8,10-24H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)/b27-25+/t43-,44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56+,57-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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 1342.78 g/mol, XLogP of 1.62, 18 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,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2S)-1-(2-oxo-2-piperazin-1-ylethoxy)propan-2-yl]-3-propan-2-yl-21-prop-1-en-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 163706164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).