3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid

C70H94N10O14 — CID 100984217

IUPAC3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid
SMILESCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cccc3ccccc23)NC1=O
InChIInChI=1S/C70H94N10O14/c1-5-9-29-49-63(87)77-55(41-45-25-17-23-43-21-13-15-27-47(43)45)69(93)79-39-19-33-57(79)67(91)76-52(32-12-8-4)62(86)74-54(36-38-60(83)84)66(90)72-50(30-10-6-2)64(88)78-56(42-46-26-18-24-44-22-14-16-28-48(44)46)70(94)80-40-20-34-58(80)68(92)75-51(31-11-7-3)61(85)73-53(65(89)71-49)35-37-59(81)82/h13-18,21-28,49-58H,5-12,19-20,29-42H2,1-4H3,(H,71,89)(H,72,90)(H,73,85)(H,74,86)(H,75,92)(H,76,91)(H,77,87)(H,78,88)(H,81,82)(H,83,84)/t49-,50-,51-,52-,53-,54-,55+,56+,57-,58-/m0/s1
InChIKeyUDNMGOCEONSQHN-WKKJVBAMSA-N
MW1299.58 g/mol
LogP5.14
Rot. Bonds22

About 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid

3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid (PubChem CID 100984217) has the molecular formula C70H94N10O14 and a molecular weight of 1299.58 g/mol. Its IUPAC name is 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid
PubChem CID100984217
Molecular FormulaC70H94N10O14
Molecular Weight1299.58 g/mol
Exact Mass1298.70
IUPAC Name3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid
SMILESCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cccc3ccccc23)NC1=O
InChIInChI=1S/C70H94N10O14/c1-5-9-29-49-63(87)77-55(41-45-25-17-23-43-21-13-15-27-47(43)45)69(93)79-39-19-33-57(79)67(91)76-52(32-12-8-4)62(86)74-54(36-38-60(83)84)66(90)72-50(30-10-6-2)64(88)78-56(42-46-26-18-24-44-22-14-16-28-48(44)46)70(94)80-40-20-34-58(80)68(92)75-51(31-11-7-3)61(85)73-53(65(89)71-49)35-37-59(81)82/h13-18,21-28,49-58H,5-12,19-20,29-42H2,1-4H3,(H,71,89)(H,72,90)(H,73,85)(H,74,86)(H,75,92)(H,76,91)(H,77,87)(H,78,88)(H,81,82)(H,83,84)/t49-,50-,51-,52-,53-,54-,55+,56+,57-,58-/m0/s1
InChIKeyUDNMGOCEONSQHN-WKKJVBAMSA-N
XLogP5.14
TPSA348.02 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001299.58
LogP ≤ 55.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid with MolForge

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Related Compounds

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CID 71454654
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CID 10748217
(3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 25141118
2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid
CID 73345745
5-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]pentanoic acid
CID 10746849
(3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 58726048
6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium
CID 159946650
(6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 58726733
(3R,6S,9S)-6-ethyl-3-[(2-fluorophenyl)methyl]-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 10128926
N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide
CID 46915156
(3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide
CID 11629326
3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide
CID 73035126

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid?
The IUPAC name of 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid (CID 100984217) is 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid?
The canonical SMILES for 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid is CCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cccc3ccccc23)NC1=O.
What is the InChIKey of 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid?
The InChIKey is UDNMGOCEONSQHN-WKKJVBAMSA-N. The full InChI is InChI=1S/C70H94N10O14/c1-5-9-29-49-63(87)77-55(41-45-25-17-23-43-21-13-15-27-47(43)45)69(93)79-39-19-33-57(79)67(91)76-52(32-12-8-4)62(86)74-54(36-38-60(83)84)66(90)72-50(30-10-6-2)64(88)78-56(42-46-26-18-24-44-22-14-16-28-48(44)46)70(94)80-40-20-34-58(80)68(92)75-51(31-11-7-3)61(85)73-53(65(89)71-49)35-37-59(81)82/h13-18,21-28,49-58H,5-12,19-20,29-42H2,1-4H3,(H,71,89)(H,72,90)(H,73,85)(H,74,86)(H,75,92)(H,76,91)(H,77,87)(H,78,88)(H,81,82)(H,83,84)/t49-,50-,51-,52-,53-,54-,55+,56+,57-,58-/m0/s1.
What are the key properties of 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid?
3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid has a molecular weight of 1299.58 g/mol, XLogP of 5.14, 22 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrabutyl-27-(2-carboxyethyl)-3,21-bis(naphthalen-1-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propanoic acid is sourced from PubChem (CID 100984217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).