(3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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 — IUPAC name, SMILES, InChIKey & properties

Name: (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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 161465348) has the molecular formula C64H109N7O13 and a molecular weight of 1184.61 g/mol. Its IUPAC name is (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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	161465348
Molecular Formula	C64H109N7O13
Molecular Weight	1184.61 g/mol
Exact Mass	1183.81
IUPAC Name	(3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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	C/C=C/C[C@@H](C)C1ON2C(=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(C)(C)CO)N(C)C(=O)[C@@H](C)CC(=O)[C@H](CC)NC(=O)[C@H]12
InChI	InChI=1S/C64H109N7O13/c1-23-25-26-40(13)55-54-58(78)66-46(24-2)49(73)31-42(15)59(79)70(22)56(64(17,18)34-72)52(76)33-45(38(9)10)62(82)68(20)47(28-36(5)6)50(74)30-41(14)57(77)65-43(16)60(80)67(19)48(29-37(7)8)51(75)32-44(27-35(3)4)61(81)69(21)53(39(11)12)63(83)71(54)84-55/h23,25,35-48,53-56,72H,24,26-34H2,1-22H3,(H,65,77)(H,66,78)/b25-23+/t40-,41-,42+,43-,44-,45+,46+,47+,48+,53+,54+,55?,56-/m1/s1
InChIKey	APGAXEFDERWWBJ-TWGPOSGQSA-N
XLogP	6.63
TPSA	257.49 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	14
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.61
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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 161465348) is (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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 C/C=C/C[C@@H](C)C1ON2C(=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(C)(C)CO)N(C)C(=O)[C@@H](C)CC(=O)[C@H](CC)NC(=O)[C@H]12.

What is the InChIKey of (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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 APGAXEFDERWWBJ-TWGPOSGQSA-N. The full InChI is InChI=1S/C64H109N7O13/c1-23-25-26-40(13)55-54-58(78)66-46(24-2)49(73)31-42(15)59(79)70(22)56(64(17,18)34-72)52(76)33-45(38(9)10)62(82)68(20)47(28-36(5)6)50(74)30-41(14)57(77)65-43(16)60(80)67(19)48(29-37(7)8)51(75)32-44(27-35(3)4)61(81)69(21)53(39(11)12)63(83)71(54)84-55/h23,25,35-48,53-56,72H,24,26-34H2,1-22H3,(H,65,77)(H,66,78)/b25-23+/t40-,41-,42+,43-,44-,45+,46+,47+,48+,53+,54+,55?,56-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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?

Where does this data come from?

All data for (3S,6R,9S,12R,15R,18S,21S,24S,27S,30S,33S)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-(1-hydroxy-2-methylpropan-2-yl)-4,10,12,15,19,25,27-heptamethyl-6,9,18-tris(2-methylpropyl)-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 161465348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).