(3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C62H110N10O12 — CID 163717607

About (3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 163717607) has the molecular formula C62H110N10O12 and a molecular weight of 1187.62 g/mol. Its IUPAC name is (3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 163717607
• Molecular Formula: C62H110N10O12
• Molecular Weight: 1187.62 g/mol
• Exact Mass: 1186.83
• IUPAC Name: (3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)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)C[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C62H110N10O12/c1-24-26-27-40(15)53(75)52-57(79)65-44(25-2)60(82)67(18)33-50(74)68(19)46(29-35(5)6)56(78)66-51(39(13)14)62(84)70(21)47(30-36(7)8)55(77)63-41(16)54(76)64-42(17)58(80)71(22)48(31-37(9)10)61(83)69(20)45(28-34(3)4)49(73)32-43(38(11)12)59(81)72(52)23/h24,26,34-48,51-53,75H,25,27-33H2,1-23H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b26-24+/t40-,41+,42-,43+,44+,45+,46+,47+,48+,51+,52?,53-/m1/s1
• InChIKey: KOSKDNVAIGJGJN-HBKDMQRJSA-N
• XLogP: 4.02
• TPSA: 275.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.62
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 163717607) is (3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)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)C[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is KOSKDNVAIGJGJN-HBKDMQRJSA-N. The full InChI is InChI=1S/C62H110N10O12/c1-24-26-27-40(15)53(75)52-57(79)65-44(25-2)60(82)67(18)33-50(74)68(19)46(29-35(5)6)56(78)66-51(39(13)14)62(84)70(21)47(30-36(7)8)55(77)63-41(16)54(76)64-42(17)58(80)71(22)48(31-37(9)10)61(83)69(20)45(28-34(3)4)49(73)32-43(38(11)12)59(81)72(52)23/h24,26,34-48,51-53,75H,25,27-33H2,1-23H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b26-24+/t40-,41+,42-,43+,44+,45+,46+,47+,48+,51+,52?,53-/m1/s1.

What are the key properties of (3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1187.62 g/mol, XLogP of 4.02, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,15S,18S,24S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,13,19,22,28-octamethyl-3,12,18,33-tetrakis(2-methylpropyl)-15,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 163717607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).