(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-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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

C69H125N13O14S — CID 126575889

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-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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 126575889) has the molecular formula C69H125N13O14S and a molecular weight of 1392.90 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-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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: 126575889
• Molecular Formula: C69H125N13O14S
• Molecular Weight: 1392.90 g/mol
• Exact Mass: 1391.92
• 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-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCN(S(C)(=O)=O)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CCC(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](CCC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C69H125N13O14S/c1-26-28-29-45(13)58(83)57-62(87)72-50(27-2)65(90)74(18)49(17)64(89)79(23)56(46(14)39-81-34-36-82(37-35-81)97(25,95)96)61(86)73-54(43(9)10)68(93)75(19)51(32-30-40(3)4)60(85)70-47(15)59(84)71-48(16)63(88)77(21)53(38-42(7)8)67(92)76(20)52(33-31-41(5)6)66(91)78(22)55(44(11)12)69(94)80(57)24/h26,28,40-58,83H,27,29-39H2,1-25H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)/b28-26+/t45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
• InChIKey: WAQQTZMPZAQDOP-ITINGCSBSA-N
• XLogP: 2.60
• TPSA: 319.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1392.90
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	5
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-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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 126575889) 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-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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 C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCN(S(C)(=O)=O)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CCC(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](CCC(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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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 WAQQTZMPZAQDOP-ITINGCSBSA-N. The full InChI is InChI=1S/C69H125N13O14S/c1-26-28-29-45(13)58(83)57-62(87)72-50(27-2)65(90)74(18)49(17)64(89)79(23)56(46(14)39-81-34-36-82(37-35-81)97(25,95)96)61(86)73-54(43(9)10)68(93)75(19)51(32-30-40(3)4)60(85)70-47(15)59(84)71-48(16)63(88)77(21)53(38-42(7)8)67(92)76(20)52(33-31-41(5)6)66(91)78(22)55(44(11)12)69(94)80(57)24/h26,28,40-58,83H,27,29-39H2,1-25H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)/b28-26+/t45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-/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-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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 1392.90 g/mol, XLogP of 2.60, 19 rotatable bonds, 5 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-6,18-bis(3-methylbutyl)-9-(2-methylpropyl)-24-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-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 126575889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).