(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone

C67H97N15O10 — CID 155517166

IUPAC(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cn(Cc3cccc4ccccc34)nn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C67H97N15O10/c1-39(2)33-50-60(85)74-52(35-43-19-10-9-11-20-43)66(91)81-31-17-27-54(81)62(87)76-56(41(5)6)64(89)71-49(26-16-30-69)59(84)73-51(34-40(3)4)61(86)75-53(36-46-38-80(79-78-46)37-45-23-14-22-44-21-12-13-24-47(44)45)67(92)82-32-18-28-55(82)63(88)77-57(42(7)8)65(90)70-48(25-15-29-68)58(83)72-50/h9-14,19-24,38-42,48-57H,15-18,25-37,68-69H2,1-8H3,(H,70,90)(H,71,89)(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,76,87)(H,77,88)/t48-,49+,50-,51-,52+,53+,54-,55-,56+,57-/m0/s1
InChIKeyRISLIBONTPDSOR-LRIOINJPSA-N
MW1272.61 g/mol
LogP2.02
Rot. Bonds18

About (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone

(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone (PubChem CID 155517166) has the molecular formula C67H97N15O10 and a molecular weight of 1272.61 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone.

Molecular Properties

Compound Name(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
PubChem CID155517166
Molecular FormulaC67H97N15O10
Molecular Weight1272.61 g/mol
Exact Mass1271.75
IUPAC Name(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cn(Cc3cccc4ccccc34)nn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C67H97N15O10/c1-39(2)33-50-60(85)74-52(35-43-19-10-9-11-20-43)66(91)81-31-17-27-54(81)62(87)76-56(41(5)6)64(89)71-49(26-16-30-69)59(84)73-51(34-40(3)4)61(86)75-53(36-46-38-80(79-78-46)37-45-23-14-22-44-21-12-13-24-47(44)45)67(92)82-32-18-28-55(82)63(88)77-57(42(7)8)65(90)70-48(25-15-29-68)58(83)72-50/h9-14,19-24,38-42,48-57H,15-18,25-37,68-69H2,1-8H3,(H,70,90)(H,71,89)(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,76,87)(H,77,88)/t48-,49+,50-,51-,52+,53+,54-,55-,56+,57-/m0/s1
InChIKeyRISLIBONTPDSOR-LRIOINJPSA-N
XLogP2.02
TPSA356.17 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.61
LogP ≤ 52.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?
The IUPAC name of (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone (CID 155517166) is (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone.
What is the SMILES notation for (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?
The canonical SMILES for (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cn(Cc3cccc4ccccc34)nn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?
The InChIKey is RISLIBONTPDSOR-LRIOINJPSA-N. The full InChI is InChI=1S/C67H97N15O10/c1-39(2)33-50-60(85)74-52(35-43-19-10-9-11-20-43)66(91)81-31-17-27-54(81)62(87)76-56(41(5)6)64(89)71-49(26-16-30-69)59(84)73-51(34-40(3)4)61(86)75-53(36-46-38-80(79-78-46)37-45-23-14-22-44-21-12-13-24-47(44)45)67(92)82-32-18-28-55(82)63(88)77-57(42(7)8)65(90)70-48(25-15-29-68)58(83)72-50/h9-14,19-24,38-42,48-57H,15-18,25-37,68-69H2,1-8H3,(H,70,90)(H,71,89)(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,76,87)(H,77,88)/t48-,49+,50-,51-,52+,53+,54-,55-,56+,57-/m0/s1.
What are the key properties of (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?
(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone has a molecular weight of 1272.61 g/mol, XLogP of 2.02, 18 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-3-benzyl-6,24-bis(2-methylpropyl)-21-[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone is sourced from PubChem (CID 155517166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).