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

C72H124N12O14 — CID 158716513

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

(3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S,34R)-30-ethyl-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-6-(2-methyltetrazol-5-yl)hexan-2-yl]-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,10,13,19,25,31-heptazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 158716513) has the molecular formula C72H124N12O14 and a molecular weight of 1381.85 g/mol. Its IUPAC name is (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S,34R)-30-ethyl-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-6-(2-methyltetrazol-5-yl)hexan-2-yl]-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,10,13,19,25,31-heptazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S,34R)-30-ethyl-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-6-(2-methyltetrazol-5-yl)hexan-2-yl]-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,10,13,19,25,31-heptazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 158716513
• Molecular Formula: C72H124N12O14
• Molecular Weight: 1381.85 g/mol
• Exact Mass: 1380.94
• IUPAC Name: (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S,34R)-30-ethyl-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-6-(2-methyltetrazol-5-yl)hexan-2-yl]-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,10,13,19,25,31-heptazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC[C@@H]1NC(=O)[C@@H]2[C@@H]([C@H](C)CCCCc3nnn(C)n3)ON2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=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)CC1=O
• InChI: InChI=1S/C72H124N12O14/c1-22-54-57(85)39-49(14)68(91)81(20)63(51(16)97-32-26-25-29-83-30-33-96-34-31-83)60(88)41-53(45(8)9)71(94)79(18)55(36-43(4)5)58(86)38-48(13)66(89)73-50(15)69(92)78(17)56(37-44(6)7)59(87)40-52(35-42(2)3)70(93)80(19)62(46(10)11)72(95)84-64(67(90)74-54)65(98-84)47(12)27-23-24-28-61-75-77-82(21)76-61/h42-56,62-65H,22-41H2,1-21H3,(H,73,89)(H,74,90)/t47-,48-,49+,50-,51-,52-,53+,54+,55+,56+,62+,63+,64+,65-/m1/s1
• InChIKey: DUERSZOHHAYZHT-NOFDAQBRSA-N
• XLogP: 6.10
• TPSA: 302.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.85
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S,34R)-30-ethyl-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-6-(2-methyltetrazol-5-yl)hexan-2-yl]-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,10,13,19,25,31-heptazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 158716513) is (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S,34R)-30-ethyl-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-6-(2-methyltetrazol-5-yl)hexan-2-yl]-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,10,13,19,25,31-heptazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

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

The canonical SMILES for (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S,34R)-30-ethyl-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-6-(2-methyltetrazol-5-yl)hexan-2-yl]-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,10,13,19,25,31-heptazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@@H]1NC(=O)[C@@H]2[C@@H]([C@H](C)CCCCc3nnn(C)n3)ON2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=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)CC1=O.

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

The InChIKey is DUERSZOHHAYZHT-NOFDAQBRSA-N. The full InChI is InChI=1S/C72H124N12O14/c1-22-54-57(85)39-49(14)68(91)81(20)63(51(16)97-32-26-25-29-83-30-33-96-34-31-83)60(88)41-53(45(8)9)71(94)79(18)55(36-43(4)5)58(86)38-48(13)66(89)73-50(15)69(92)78(17)56(37-44(6)7)59(87)40-52(35-42(2)3)70(93)80(19)62(46(10)11)72(95)84-64(67(90)74-54)65(98-84)47(12)27-23-24-28-61-75-77-82(21)76-61/h42-56,62-65H,22-41H2,1-21H3,(H,73,89)(H,74,90)/t47-,48-,49+,50-,51-,52-,53+,54+,55+,56+,62+,63+,64+,65-/m1/s1.

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

(3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S,34R)-30-ethyl-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-6-(2-methyltetrazol-5-yl)hexan-2-yl]-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,10,13,19,25,31-heptazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1381.85 g/mol, XLogP of 6.10, 22 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S,34R)-30-ethyl-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-34-[(2R)-6-(2-methyltetrazol-5-yl)hexan-2-yl]-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-3,21-di(propan-2-yl)-35-oxa-1,4,10,13,19,25,31-heptazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 158716513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).