(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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

C72H130N12O15S — CID 123841577

About (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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 123841577) has the molecular formula C72H130N12O15S and a molecular weight of 1435.97 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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: 123841577
• Molecular Formula: C72H130N12O15S
• Molecular Weight: 1435.97 g/mol
• Exact Mass: 1434.95
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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](SCCCN2CCOCC2)C(=O)N(C)[C@@H](CC(C)(C)OCOCC)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/C72H130N12O15S/c1-26-29-31-48(14)59(85)58-63(89)75-51(27-2)65(91)83(25)71(100-37-30-32-84-33-35-98-36-34-84)70(96)80(22)55(41-72(17,18)99-42-97-28-3)62(88)76-56(46(10)11)68(94)77(19)52(38-43(4)5)61(87)73-49(15)60(86)74-50(16)64(90)78(20)53(39-44(6)7)66(92)79(21)54(40-45(8)9)67(93)81(23)57(47(12)13)69(95)82(58)24/h26,29,43-59,71,85H,27-28,30-42H2,1-25H3,(H,73,87)(H,74,86)(H,75,89)(H,76,88)/t48-,49+,50-,51+,52+,53+,54+,55+,56+,57+,58+,59-,71-/m1/s1
• InChIKey: VRSFLKSNPCBBSH-WRPPLZRBSA-N
• XLogP: 4.18
• TPSA: 309.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1435.97
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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 123841577) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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](SCCCN2CCOCC2)C(=O)N(C)[C@@H](CC(C)(C)OCOCC)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)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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 VRSFLKSNPCBBSH-WRPPLZRBSA-N. The full InChI is InChI=1S/C72H130N12O15S/c1-26-29-31-48(14)59(85)58-63(89)75-51(27-2)65(91)83(25)71(100-37-30-32-84-33-35-98-36-34-84)70(96)80(22)55(41-72(17,18)99-42-97-28-3)62(88)76-56(46(10)11)68(94)77(19)52(38-43(4)5)61(87)73-49(15)60(86)74-50(16)64(90)78(20)53(39-44(6)7)66(92)79(21)54(40-45(8)9)67(93)81(23)57(47(12)13)69(95)82(58)24/h26,29,43-59,71,85H,27-28,30-42H2,1-25H3,(H,73,87)(H,74,86)(H,75,89)(H,76,88)/t48-,49+,50-,51+,52+,53+,54+,55+,56+,57+,58+,59-,71-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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 1435.97 g/mol, XLogP of 4.18, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[2-(ethoxymethoxy)-2-methylpropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-(3-morpholin-4-ylpropylsulfanyl)-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 123841577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).