(3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone

C74H119N11O14 — CID 153139952

IUPAC(3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone
SMILESCC[C@H](C)[C@H]1C(=O)NC[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)C(=O)C[C@@H](Cc2ccccc2)C(=O)CN(C)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N1C
InChIInChI=1S/C74H119N11O14/c1-23-47(8)63-67(92)75-40-48(9)68(93)81(18)58(35-45(4)5)65(90)77-56(43-99-74(13,14)15)72(97)83(20)57(34-44(2)3)64(89)76-49(10)69(94)84(21)61(88)39-54(37-52-30-26-24-27-31-52)60(87)42-79(16)41-55(38-53-32-28-25-29-33-53)71(96)82(19)59(36-46(6)7)66(91)78-62(51(12)86)73(98)80(17)50(11)70(95)85(63)22/h24-33,44-51,54-59,62-63,86H,23,34-43H2,1-22H3,(H,75,92)(H,76,89)(H,77,90)(H,78,91)/t47-,48+,49-,50-,51+,54+,55+,56-,57-,58-,59-,62-,63-/m0/s1
InChIKeyVYKQBOPYTLLRSR-WYAJWFEOSA-N
MW1386.83 g/mol
LogP4.36
Rot. Bonds15

About (3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone

(3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone (PubChem CID 153139952) has the molecular formula C74H119N11O14 and a molecular weight of 1386.83 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone
PubChem CID153139952
Molecular FormulaC74H119N11O14
Molecular Weight1386.83 g/mol
Exact Mass1385.89
IUPAC Name(3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone
SMILESCC[C@H](C)[C@H]1C(=O)NC[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)C(=O)C[C@@H](Cc2ccccc2)C(=O)CN(C)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N1C
InChIInChI=1S/C74H119N11O14/c1-23-47(8)63-67(92)75-40-48(9)68(93)81(18)58(35-45(4)5)65(90)77-56(43-99-74(13,14)15)72(97)83(20)57(34-44(2)3)64(89)76-49(10)69(94)84(21)61(88)39-54(37-52-30-26-24-27-31-52)60(87)42-79(16)41-55(38-53-32-28-25-29-33-53)71(96)82(19)59(36-46(6)7)66(91)78-62(51(12)86)73(98)80(17)50(11)70(95)85(63)22/h24-33,44-51,54-59,62-63,86H,23,34-43H2,1-22H3,(H,75,92)(H,76,89)(H,77,90)(H,78,91)/t47-,48+,49-,50-,51+,54+,55+,56-,57-,58-,59-,62-,63-/m0/s1
InChIKeyVYKQBOPYTLLRSR-WYAJWFEOSA-N
XLogP4.36
TPSA305.10 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.83
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone?
The IUPAC name of (3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone (CID 153139952) is (3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone.
What is the SMILES notation for (3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone?
The canonical SMILES for (3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone is CC[C@H](C)[C@H]1C(=O)NC[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)C(=O)C[C@@H](Cc2ccccc2)C(=O)CN(C)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N1C.
What is the InChIKey of (3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone?
The InChIKey is VYKQBOPYTLLRSR-WYAJWFEOSA-N. The full InChI is InChI=1S/C74H119N11O14/c1-23-47(8)63-67(92)75-40-48(9)68(93)81(18)58(35-45(4)5)65(90)77-56(43-99-74(13,14)15)72(97)83(20)57(34-44(2)3)64(89)76-49(10)69(94)84(21)61(88)39-54(37-52-30-26-24-27-31-52)60(87)42-79(16)41-55(38-53-32-28-25-29-33-53)71(96)82(19)59(36-46(6)7)66(91)78-62(51(12)86)73(98)80(17)50(11)70(95)85(63)22/h24-33,44-51,54-59,62-63,86H,23,34-43H2,1-22H3,(H,75,92)(H,76,89)(H,77,90)(H,78,91)/t47-,48+,49-,50-,51+,54+,55+,56-,57-,58-,59-,62-,63-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone?
(3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone has a molecular weight of 1386.83 g/mol, XLogP of 4.36, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15R,19S,22S,25S,28S,31R,36R)-31,36-dibenzyl-19-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-1,3,7,13,15,20,22,23,29,33-decamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-6,12,28-tris(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29,33-undecazacyclooctatriacontane-2,5,8,11,14,18,21,24,27,30,35,38-dodecone is sourced from PubChem (CID 153139952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).