(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone

C61H104N10O14 — CID 166636522

IUPAC(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone
SMILESC#CCCC[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](COC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](COC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C61H104N10O14/c1-23-24-25-27-41-39(14)61(82)85-50(38(12)13)54(75)65-46(34(4)5)59(80)68(18)45(32-84-22)51(72)64-47(35(6)7)60(81)71-29-26-28-43(71)57(78)67(17)44(30-33(2)3)58(79)70(20)49(37(10)11)53(74)63-42(31-83-21)56(77)66(16)40(15)55(76)69(19)48(36(8)9)52(73)62-41/h1,33-50H,24-32H2,2-22H3,(H,62,73)(H,63,74)(H,64,72)(H,65,75)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+/m0/s1
InChIKeyHLWUZSDGXDQYFA-MWPQZYGSSA-N
MW1201.56 g/mol
LogP2.06
Rot. Bonds14

About (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone

(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone (PubChem CID 166636522) has the molecular formula C61H104N10O14 and a molecular weight of 1201.56 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone.

Molecular Properties

Compound Name(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone
PubChem CID166636522
Molecular FormulaC61H104N10O14
Molecular Weight1201.56 g/mol
Exact Mass1200.77
IUPAC Name(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone
SMILESC#CCCC[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](COC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](COC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C61H104N10O14/c1-23-24-25-27-41-39(14)61(82)85-50(38(12)13)54(75)65-46(34(4)5)59(80)68(18)45(32-84-22)51(72)64-47(35(6)7)60(81)71-29-26-28-43(71)57(78)67(17)44(30-33(2)3)58(79)70(20)49(37(10)11)53(74)63-42(31-83-21)56(77)66(16)40(15)55(76)69(19)48(36(8)9)52(73)62-41/h1,33-50H,24-32H2,2-22H3,(H,62,73)(H,63,74)(H,64,72)(H,65,75)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+/m0/s1
InChIKeyHLWUZSDGXDQYFA-MWPQZYGSSA-N
XLogP2.06
TPSA283.02 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001201.56
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone?
The IUPAC name of (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone (CID 166636522) is (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone.
What is the SMILES notation for (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone?
The canonical SMILES for (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone is C#CCCC[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](COC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](COC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H]1C.
What is the InChIKey of (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone?
The InChIKey is HLWUZSDGXDQYFA-MWPQZYGSSA-N. The full InChI is InChI=1S/C61H104N10O14/c1-23-24-25-27-41-39(14)61(82)85-50(38(12)13)54(75)65-46(34(4)5)59(80)68(18)45(32-84-22)51(72)64-47(35(6)7)60(81)71-29-26-28-43(71)57(78)67(17)44(30-33(2)3)58(79)70(20)49(37(10)11)53(74)63-42(31-83-21)56(77)66(16)40(15)55(76)69(19)48(36(8)9)52(73)62-41/h1,33-50H,24-32H2,2-22H3,(H,62,73)(H,63,74)(H,64,72)(H,65,75)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+/m0/s1.
What are the key properties of (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone?
(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone has a molecular weight of 1201.56 g/mol, XLogP of 2.06, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone is sourced from PubChem (CID 166636522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).