(3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone

C81H122N14O15 — CID 149042826

IUPAC(3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone
SMILESCCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCOCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C81H122N14O15/c1-13-15-34-64-75(103)88-58(42-51(3)4)72(100)82-38-41-110-50-70(98)87-62(46-56-30-22-18-23-31-56)77(105)91(10)54(9)71(99)90-61(44-53(7)8)80(108)94-39-26-36-65(94)74(102)84-49-69(97)85-60(43-52(5)6)79(107)95-40-27-37-66(95)76(104)89-59(45-55-28-20-17-21-29-55)73(101)83-48-68(96)86-63(47-57-32-24-19-25-33-57)78(106)93(12)67(35-16-14-2)81(109)92(64)11/h17-25,28-33,51-54,58-67,80,108H,13-16,26-27,34-50H2,1-12H3,(H,82,100)(H,83,101)(H,84,102)(H,85,97)(H,86,96)(H,87,98)(H,88,103)(H,89,104)(H,90,99)/t54-,58-,59-,60-,61-,62-,63-,64-,65+,66-,67-,80?/m0/s1
InChIKeyQHXRWDFVQGISNV-NAXGNOCJSA-N
MW1531.95 g/mol
LogP2.80
Rot. Bonds18

About (3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone

(3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone (PubChem CID 149042826) has the molecular formula C81H122N14O15 and a molecular weight of 1531.95 g/mol. Its IUPAC name is (3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone.

Molecular Properties

Compound Name(3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone
PubChem CID149042826
Molecular FormulaC81H122N14O15
Molecular Weight1531.95 g/mol
Exact Mass1530.92
IUPAC Name(3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone
SMILESCCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCOCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C81H122N14O15/c1-13-15-34-64-75(103)88-58(42-51(3)4)72(100)82-38-41-110-50-70(98)87-62(46-56-30-22-18-23-31-56)77(105)91(10)54(9)71(99)90-61(44-53(7)8)80(108)94-39-26-36-65(94)74(102)84-49-69(97)85-60(43-52(5)6)79(107)95-40-27-37-66(95)76(104)89-59(45-55-28-20-17-21-29-55)73(101)83-48-68(96)86-63(47-57-32-24-19-25-33-57)78(106)93(12)67(35-16-14-2)81(109)92(64)11/h17-25,28-33,51-54,58-67,80,108H,13-16,26-27,34-50H2,1-12H3,(H,82,100)(H,83,101)(H,84,102)(H,85,97)(H,86,96)(H,87,98)(H,88,103)(H,89,104)(H,90,99)/t54-,58-,59-,60-,61-,62-,63-,64-,65+,66-,67-,80?/m0/s1
InChIKeyQHXRWDFVQGISNV-NAXGNOCJSA-N
XLogP2.80
TPSA375.84 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.95
LogP ≤ 52.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze (3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone with MolForge

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Related Compounds

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6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide
CID 59894799
(3S,6S,9S,12S,18S,21S)-3-[(4-hydroxyphenyl)methyl]-6,9,12,18-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
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(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996
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Frequently Asked Questions

What is the IUPAC name of (3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone?
The IUPAC name of (3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone (CID 149042826) is (3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone.
What is the SMILES notation for (3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone?
The canonical SMILES for (3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCOCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C.
What is the InChIKey of (3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone?
The InChIKey is QHXRWDFVQGISNV-NAXGNOCJSA-N. The full InChI is InChI=1S/C81H122N14O15/c1-13-15-34-64-75(103)88-58(42-51(3)4)72(100)82-38-41-110-50-70(98)87-62(46-56-30-22-18-23-31-56)77(105)91(10)54(9)71(99)90-61(44-53(7)8)80(108)94-39-26-36-65(94)74(102)84-49-69(97)85-60(43-52(5)6)79(107)95-40-27-37-66(95)76(104)89-59(45-55-28-20-17-21-29-55)73(101)83-48-68(96)86-63(47-57-32-24-19-25-33-57)78(106)93(12)67(35-16-14-2)81(109)92(64)11/h17-25,28-33,51-54,58-67,80,108H,13-16,26-27,34-50H2,1-12H3,(H,82,100)(H,83,101)(H,84,102)(H,85,97)(H,86,96)(H,87,98)(H,88,103)(H,89,104)(H,90,99)/t54-,58-,59-,60-,61-,62-,63-,64-,65+,66-,67-,80?/m0/s1.
What are the key properties of (3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone?
(3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone has a molecular weight of 1531.95 g/mol, XLogP of 2.80, 18 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone is sourced from PubChem (CID 149042826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).