(3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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

C47H85N15O10 — CID 46834767

IUPAC(3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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
SMILESC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C47H85N15O10/c1-30-40(65)59-34(17-5-10-24-51)46(71)61-26-12-19-36(61)44(69)54-29-39(64)57-32(15-3-8-22-49)42(67)58-33(16-4-9-23-50)43(68)60-35(18-6-11-25-52)47(72)62-27-13-20-37(62)45(70)53-28-38(63)56-31(41(66)55-30)14-2-7-21-48/h30-37H,2-29,48-52H2,1H3,(H,53,70)(H,54,69)(H,55,66)(H,56,63)(H,57,64)(H,58,67)(H,59,65)(H,60,68)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyRXLPQEOPRKCYGV-MDKUUQCZSA-N
MW1020.29 g/mol
LogP-4.21
Rot. Bonds20

About (3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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

(3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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 46834767) has the molecular formula C47H85N15O10 and a molecular weight of 1020.29 g/mol. Its IUPAC name is (3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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(3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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 CID46834767
Molecular FormulaC47H85N15O10
Molecular Weight1020.29 g/mol
Exact Mass1019.66
IUPAC Name(3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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
SMILESC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C47H85N15O10/c1-30-40(65)59-34(17-5-10-24-51)46(71)61-26-12-19-36(61)44(69)54-29-39(64)57-32(15-3-8-22-49)42(67)58-33(16-4-9-23-50)43(68)60-35(18-6-11-25-52)47(72)62-27-13-20-37(62)45(70)53-28-38(63)56-31(41(66)55-30)14-2-7-21-48/h30-37H,2-29,48-52H2,1H3,(H,53,70)(H,54,69)(H,55,66)(H,56,63)(H,57,64)(H,58,67)(H,59,65)(H,60,68)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyRXLPQEOPRKCYGV-MDKUUQCZSA-N
XLogP-4.21
TPSA403.52 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.29
LogP ≤ 5-4.21
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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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Related Compounds

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CID 11571760
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CID 3082707
(3S)-3-(4-aminobutyl)piperazine-2,5-dione
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CID 73108426
(2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
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(3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
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3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]propanamide
CID 166629822
(3S,6R,9S,12S,15S,21S)-3,9-dibenzyl-12-(hydroxymethyl)-6-methyl-15-(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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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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 (3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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 46834767) is (3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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 (3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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 (3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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 C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O.
What is the InChIKey of (3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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 RXLPQEOPRKCYGV-MDKUUQCZSA-N. The full InChI is InChI=1S/C47H85N15O10/c1-30-40(65)59-34(17-5-10-24-51)46(71)61-26-12-19-36(61)44(69)54-29-39(64)57-32(15-3-8-22-49)42(67)58-33(16-4-9-23-50)43(68)60-35(18-6-11-25-52)47(72)62-27-13-20-37(62)45(70)53-28-38(63)56-31(41(66)55-30)14-2-7-21-48/h30-37H,2-29,48-52H2,1H3,(H,53,70)(H,54,69)(H,55,66)(H,56,63)(H,57,64)(H,58,67)(H,59,65)(H,60,68)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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?
(3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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 1020.29 g/mol, XLogP of -4.21, 20 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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 46834767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).