(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone

C68H117N11O15 — CID 166630778

IUPAC(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone
SMILESC#CCCC[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](COC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](COC)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C68H117N11O15/c1-27-29-30-32-46-44(16)68(91)94-56(42(13)14)67(90)77(23)54(41(11)12)66(89)78(24)55(43(15)28-2)59(82)71-51(38(5)6)64(87)79-34-31-33-47(79)61(84)76(22)53(40(9)10)65(88)72(18)45(17)60(83)73(19)48(35-92-25)57(80)70-50(37(3)4)63(86)74(20)49(36-93-26)62(85)75(21)52(39(7)8)58(81)69-46/h1,37-56H,28-36H2,2-26H3,(H,69,81)(H,70,80)(H,71,82)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+/m0/s1
InChIKeyVRIISIYNWPTJHW-HRAYEEIUSA-N
MW1328.75 g/mol
LogP2.88
Rot. Bonds15

About (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone

(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone (PubChem CID 166630778) has the molecular formula C68H117N11O15 and a molecular weight of 1328.75 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone.

Molecular Properties

Compound Name(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone
PubChem CID166630778
Molecular FormulaC68H117N11O15
Molecular Weight1328.75 g/mol
Exact Mass1327.87
IUPAC Name(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone
SMILESC#CCCC[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](COC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](COC)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C68H117N11O15/c1-27-29-30-32-46-44(16)68(91)94-56(42(13)14)67(90)77(23)54(41(11)12)66(89)78(24)55(43(15)28-2)59(82)71-51(38(5)6)64(87)79-34-31-33-47(79)61(84)76(22)53(40(9)10)65(88)72(18)45(17)60(83)73(19)48(35-92-25)57(80)70-50(37(3)4)63(86)74(20)49(36-93-26)62(85)75(21)52(39(7)8)58(81)69-46/h1,37-56H,28-36H2,2-26H3,(H,69,81)(H,70,80)(H,71,82)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+/m0/s1
InChIKeyVRIISIYNWPTJHW-HRAYEEIUSA-N
XLogP2.88
TPSA294.54 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001328.75
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone 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,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone?
The IUPAC name of (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone (CID 166630778) is (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone.
What is the SMILES notation for (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone?
The canonical SMILES for (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone is C#CCCC[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](COC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](COC)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=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,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone?
The InChIKey is VRIISIYNWPTJHW-HRAYEEIUSA-N. The full InChI is InChI=1S/C68H117N11O15/c1-27-29-30-32-46-44(16)68(91)94-56(42(13)14)67(90)77(23)54(41(11)12)66(89)78(24)55(43(15)28-2)59(82)71-51(38(5)6)64(87)79-34-31-33-47(79)61(84)76(22)53(40(9)10)65(88)72(18)45(17)60(83)73(19)48(35-92-25)57(80)70-50(37(3)4)63(86)74(20)49(36-93-26)62(85)75(21)52(39(7)8)58(81)69-46/h1,37-56H,28-36H2,2-26H3,(H,69,81)(H,70,80)(H,71,82)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+/m0/s1.
What are the key properties of (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone?
(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone has a molecular weight of 1328.75 g/mol, XLogP of 2.88, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone is sourced from PubChem (CID 166630778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).