(3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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

C72H120N14O15 — CID 46869530

About (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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 46869530) has the molecular formula C72H120N14O15 and a molecular weight of 1421.83 g/mol. Its IUPAC name is (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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: 46869530
• Molecular Formula: C72H120N14O15
• Molecular Weight: 1421.83 g/mol
• Exact Mass: 1420.91
• IUPAC Name: (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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)CC(=O)N(C)[C@@H]([C@@H](C)OCCC/C=N/OCc2ccc3oc(N)nc3c2)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/C72H120N14O15/c1-24-26-29-45(13)61(88)60-65(92)77-50(25-2)67(94)80(17)38-56(87)84(21)59(48(16)99-33-28-27-32-74-100-39-49-30-31-55-51(37-49)78-72(73)101-55)64(91)79-57(43(9)10)70(97)81(18)52(34-40(3)4)63(90)75-46(14)62(89)76-47(15)66(93)82(19)53(35-41(5)6)68(95)83(20)54(36-42(7)8)69(96)85(22)58(44(11)12)71(98)86(60)23/h24,26,30-32,37,40-48,50,52-54,57-61,88H,25,27-29,33-36,38-39H2,1-23H3,(H2,73,78)(H,75,90)(H,76,89)(H,77,92)(H,79,91)/b26-24+,74-32+/t45-,46+,47+,48-,50+,52-,53+,54-,57+,58+,59+,60+,61-/m1/s1
• InChIKey: MNYSTHZKESPBPC-CUQSMGRJSA-N
• XLogP: 4.33
• TPSA: 361.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.83
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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 46869530) is (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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)CC(=O)N(C)[C@@H]([C@@H](C)OCCC/C=N/OCc2ccc3oc(N)nc3c2)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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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 MNYSTHZKESPBPC-CUQSMGRJSA-N. The full InChI is InChI=1S/C72H120N14O15/c1-24-26-29-45(13)61(88)60-65(92)77-50(25-2)67(94)80(17)38-56(87)84(21)59(48(16)99-33-28-27-32-74-100-39-49-30-31-55-51(37-49)78-72(73)101-55)64(91)79-57(43(9)10)70(97)81(18)52(34-40(3)4)63(90)75-46(14)62(89)76-47(15)66(93)82(19)53(35-41(5)6)68(95)83(20)54(36-42(7)8)69(96)85(22)58(44(11)12)71(98)86(60)23/h24,26,30-32,37,40-48,50,52-54,57-61,88H,25,27-29,33-36,38-39H2,1-23H3,(H2,73,78)(H,75,90)(H,76,89)(H,77,92)(H,79,91)/b26-24+,74-32+/t45-,46+,47+,48-,50+,52-,53+,54-,57+,58+,59+,60+,61-/m1/s1.

What are the key properties of (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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 1421.83 g/mol, XLogP of 4.33, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(4E)-4-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-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 46869530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).