(3S,6S,9S,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C67H116N12O14 — CID 126724422

About (3S,6S,9S,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 126724422) has the molecular formula C67H116N12O14 and a molecular weight of 1313.73 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 126724422
• Molecular Formula: C67H116N12O14
• Molecular Weight: 1313.73 g/mol
• Exact Mass: 1312.87
• IUPAC Name: (3S,6S,9S,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-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)CC(=O)N(C)[C@@H]([C@@H](C)OC/C=C/CN2CCOCC2)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)N2C(C)C[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2C
• InChI: InChI=1S/C67H116N12O14/c1-23-25-28-43(11)57(81)56-60(84)69-48(24-2)63(87)71(16)38-52(80)75(20)55(47(15)93-32-27-26-29-78-30-33-92-34-31-78)59(83)70-53(41(7)8)66(90)72(17)49(35-39(3)4)58(82)68-45(13)61(85)79-44(12)37-51(65(89)76(21)54(42(9)10)67(91)77(56)22)74(19)64(88)50(36-40(5)6)73(18)62(86)46(79)14/h23,25-27,39-51,53-57,81H,24,28-38H2,1-22H3,(H,68,82)(H,69,84)(H,70,83)/b25-23+,27-26+/t43-,44?,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57-/m1/s1
• InChIKey: IBIGKAUFOBTDLJ-OLMOFVPSSA-N
• XLogP: 1.97
• TPSA: 291.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1313.73
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
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,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 126724422) is (3S,6S,9S,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-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)CC(=O)N(C)[C@@H]([C@@H](C)OC/C=C/CN2CCOCC2)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)N2C(C)C[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2C.

What is the InChIKey of (3S,6S,9S,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is IBIGKAUFOBTDLJ-OLMOFVPSSA-N. The full InChI is InChI=1S/C67H116N12O14/c1-23-25-28-43(11)57(81)56-60(84)69-48(24-2)63(87)71(16)38-52(80)75(20)55(47(15)93-32-27-26-29-78-30-33-92-34-31-78)59(83)70-53(41(7)8)66(90)72(17)49(35-39(3)4)58(82)68-45(13)61(85)79-44(12)37-51(65(89)76(21)54(42(9)10)67(91)77(56)22)74(19)64(88)50(36-40(5)6)73(18)62(86)46(79)14/h23,25-27,39-51,53-57,81H,24,28-38H2,1-22H3,(H,68,82)(H,69,84)(H,70,83)/b25-23+,27-26+/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,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1313.73 g/mol, XLogP of 1.97, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21R,24S,27S,30S,33R)-18-ethyl-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 126724422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).