3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide

C65H85N13O18 — CID 10034408

IUPAC3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide
SMILESCC1NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)CNC1=O
InChIInChI=1S/C65H85N13O18/c1-34-55(86)67-33-52(85)75-26-4-8-47(75)61(92)73-53(35(2)79)62(93)69-43(24-25-51(66)84)56(87)72-46(32-39-16-22-42(83)23-17-39)63(94)78-29-7-11-50(78)64(95)76-27-5-10-49(76)60(91)71-44(30-37-12-18-40(81)19-13-37)57(88)70-45(31-38-14-20-41(82)21-15-38)58(89)74-54(36(3)80)65(96)77-28-6-9-48(77)59(90)68-34/h12-23,34-36,43-50,53-54,79-83H,4-11,24-33H2,1-3H3,(H2,66,84)(H,67,86)(H,68,90)(H,69,93)(H,70,88)(H,71,91)(H,72,87)(H,73,92)(H,74,89)
InChIKeyKGOVKRHETJWBCR-UHFFFAOYSA-N
MW1336.47 g/mol
LogP-3.63
Rot. Bonds11

About 3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide

3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide (PubChem CID 10034408) has the molecular formula C65H85N13O18 and a molecular weight of 1336.47 g/mol. Its IUPAC name is 3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide.

Molecular Properties

Compound Name3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide
PubChem CID10034408
Molecular FormulaC65H85N13O18
Molecular Weight1336.47 g/mol
Exact Mass1335.61
IUPAC Name3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide
SMILESCC1NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)CNC1=O
InChIInChI=1S/C65H85N13O18/c1-34-55(86)67-33-52(85)75-26-4-8-47(75)61(92)73-53(35(2)79)62(93)69-43(24-25-51(66)84)56(87)72-46(32-39-16-22-42(83)23-17-39)63(94)78-29-7-11-50(78)64(95)76-27-5-10-49(76)60(91)71-44(30-37-12-18-40(81)19-13-37)57(88)70-45(31-38-14-20-41(82)21-15-38)58(89)74-54(36(3)80)65(96)77-28-6-9-48(77)59(90)68-34/h12-23,34-36,43-50,53-54,79-83H,4-11,24-33H2,1-3H3,(H2,66,84)(H,67,86)(H,68,90)(H,69,93)(H,70,88)(H,71,91)(H,72,87)(H,73,92)(H,74,89)
InChIKeyKGOVKRHETJWBCR-UHFFFAOYSA-N
XLogP-3.63
TPSA458.28 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.47
LogP ≤ 5-3.63
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Analyze 3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide with MolForge

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Related Compounds

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CID 166629822
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CID 134826276
(3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
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CID 71452948
(3S,6S,12S,15S,18S,24S)-12,15,18-tris[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
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(3S,6S,12S,15S)-3-[(4-hydroxyphenyl)methyl]-12-propan-2-yl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 10027074
(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
CID 162853382
3-[(3R,6R,9S,16S,19R,22S,25S)-3,9-bis(2-amino-2-oxoethyl)-13-dodecyl-16-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,15,18,21,24-octaoxo-1,4,7,10,14,17,20,23-octazabicyclo[23.3.0]octacosan-22-yl]propanoic acid
CID 139586103
3-[(3S,6S,9S,12S,15S,18S,21S,24S)-12,15-dibenzyl-6-[(2S)-butan-2-yl]-18-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide?
The IUPAC name of 3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide (CID 10034408) is 3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide.
What is the SMILES notation for 3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide?
The canonical SMILES for 3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide is CC1NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)CNC1=O.
What is the InChIKey of 3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide?
The InChIKey is KGOVKRHETJWBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H85N13O18/c1-34-55(86)67-33-52(85)75-26-4-8-47(75)61(92)73-53(35(2)79)62(93)69-43(24-25-51(66)84)56(87)72-46(32-39-16-22-42(83)23-17-39)63(94)78-29-7-11-50(78)64(95)76-27-5-10-49(76)60(91)71-44(30-37-12-18-40(81)19-13-37)57(88)70-45(31-38-14-20-41(82)21-15-38)58(89)74-54(36(3)80)65(96)77-28-6-9-48(77)59(90)68-34/h12-23,34-36,43-50,53-54,79-83H,4-11,24-33H2,1-3H3,(H2,66,84)(H,67,86)(H,68,90)(H,69,93)(H,70,88)(H,71,91)(H,72,87)(H,73,92)(H,74,89).
What are the key properties of 3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide?
3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide has a molecular weight of 1336.47 g/mol, XLogP of -3.63, 11 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide is sourced from PubChem (CID 10034408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).