(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C77H129N13O14 — CID 158253295

About (3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 158253295) has the molecular formula C77H129N13O14 and a molecular weight of 1460.96 g/mol. Its IUPAC name is (3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 158253295
• Molecular Formula: C77H129N13O14
• Molecular Weight: 1460.96 g/mol
• Exact Mass: 1459.98
• IUPAC Name: (3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC[C@@H]1NC(=O)[C@@H]2C([C@H](C)CCCCCn3nnc4ccccc43)ON2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C77H129N13O14/c1-23-57-74(98)82(17)54(15)72(96)87(22)66(55(16)103-38-30-29-34-88-36-39-102-40-37-88)64(92)45-56(49(8)9)73(97)83(18)60(41-46(2)3)63(91)44-52(13)69(93)78-53(14)71(95)84(19)61(42-47(4)5)75(99)85(20)62(43-48(6)7)76(100)86(21)65(50(10)11)77(101)90-67(70(94)79-57)68(104-90)51(12)31-25-24-28-35-89-59-33-27-26-32-58(59)80-81-89/h26-27,32-33,46-57,60-62,65-68H,23-25,28-31,34-45H2,1-22H3,(H,78,93)(H,79,94)/t51-,52-,53-,54-,55-,56+,57+,60+,61+,62+,65+,66+,67+,68?/m1/s1
• InChIKey: RUGBSRKFUNLXEK-IRLIFECJSA-N
• XLogP: 6.67
• TPSA: 296.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.96
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 158253295) is (3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@@H]1NC(=O)[C@@H]2C([C@H](C)CCCCCn3nnc4ccccc43)ON2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is RUGBSRKFUNLXEK-IRLIFECJSA-N. The full InChI is InChI=1S/C77H129N13O14/c1-23-57-74(98)82(17)54(15)72(96)87(22)66(55(16)103-38-30-29-34-88-36-39-102-40-37-88)64(92)45-56(49(8)9)73(97)83(18)60(41-46(2)3)63(91)44-52(13)69(93)78-53(14)71(95)84(19)61(42-47(4)5)75(99)85(20)62(43-48(6)7)76(100)86(21)65(50(10)11)77(101)90-67(70(94)79-57)68(104-90)51(12)31-25-24-28-35-89-59-33-27-26-32-58(59)80-81-89/h26-27,32-33,46-57,60-62,65-68H,23-25,28-31,34-45H2,1-22H3,(H,78,93)(H,79,94)/t51-,52-,53-,54-,55-,56+,57+,60+,61+,62+,65+,66+,67+,68?/m1/s1.

What are the key properties of (3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1460.96 g/mol, XLogP of 6.67, 23 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-34-[(2R)-7-(benzotriazol-1-yl)heptan-2-yl]-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 158253295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).