(3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone

C58H89N13O11 — CID 167653943

IUPAC(3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
SMILESCC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCN)CC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C58H89N13O11/c1-31(2)46-56(80)67-43(27-36-17-10-9-11-18-36)55(79)69-48(33(5)6)58(82)71-49(35(8)72)45(73)29-37(19-14-24-59)51(75)64-41(22-15-25-60)52(76)65-42(23-16-26-61)53(77)66-44(28-38-30-62-40-21-13-12-20-39(38)40)54(78)63-34(7)50(74)68-47(32(3)4)57(81)70-46/h9-13,17-18,20-21,30-35,37,41-44,46-49,62,72H,14-16,19,22-29,59-61H2,1-8H3,(H,63,78)(H,64,75)(H,65,76)(H,66,77)(H,67,80)(H,68,74)(H,69,79)(H,70,81)(H,71,82)/t34-,35-,37+,41+,42?,43+,44+,46-,47-,48-,49+/m1/s1
InChIKeyLOGZIAFHSJFVHS-KXLSVDLMSA-N
MW1144.43 g/mol
LogP-0.51
Rot. Bonds17

About (3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone

(3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone (PubChem CID 167653943) has the molecular formula C58H89N13O11 and a molecular weight of 1144.43 g/mol. Its IUPAC name is (3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone.

Molecular Properties

Compound Name(3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
PubChem CID167653943
Molecular FormulaC58H89N13O11
Molecular Weight1144.43 g/mol
Exact Mass1143.68
IUPAC Name(3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
SMILESCC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCN)CC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C58H89N13O11/c1-31(2)46-56(80)67-43(27-36-17-10-9-11-18-36)55(79)69-48(33(5)6)58(82)71-49(35(8)72)45(73)29-37(19-14-24-59)51(75)64-41(22-15-25-60)52(76)65-42(23-16-26-61)53(77)66-44(28-38-30-62-40-21-13-12-20-39(38)40)54(78)63-34(7)50(74)68-47(32(3)4)57(81)70-46/h9-13,17-18,20-21,30-35,37,41-44,46-49,62,72H,14-16,19,22-29,59-61H2,1-8H3,(H,63,78)(H,64,75)(H,65,76)(H,66,77)(H,67,80)(H,68,74)(H,69,79)(H,70,81)(H,71,82)/t34-,35-,37+,41+,42?,43+,44+,46-,47-,48-,49+/m1/s1
InChIKeyLOGZIAFHSJFVHS-KXLSVDLMSA-N
XLogP-0.51
TPSA393.05 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.43
LogP ≤ 5-0.51
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Analyze (3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone with MolForge

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Related Compounds

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CID 102296395
(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-methyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 57339805
(5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide
CID 159965873
(3S,6S,9S,12S,15S,18S)-3,6,12-tris(4-aminobutyl)-9-benzyl-15,18-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 656996
2-[17-(3-aminopropyl)-11-benzyl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide
CID 163000672
(3R,6R,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163325235
(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 125038884
(3R,6R,15R,18R,21S,22S)-12-benzyl-21,22-difluoro-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 177472106
(4R,7S,10R,13R,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,14,17-tetrazacycloicosane-4-carboxamide
CID 159358705
2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid
CID 10102519
3-[(2S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid
CID 158314532
(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-15,18,24,27,33-pentakis(1-aminoethyl)-30-(3-aminopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone
CID 24891300

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?
The IUPAC name of (3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone (CID 167653943) is (3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone.
What is the SMILES notation for (3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?
The canonical SMILES for (3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone is CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCN)CC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?
The InChIKey is LOGZIAFHSJFVHS-KXLSVDLMSA-N. The full InChI is InChI=1S/C58H89N13O11/c1-31(2)46-56(80)67-43(27-36-17-10-9-11-18-36)55(79)69-48(33(5)6)58(82)71-49(35(8)72)45(73)29-37(19-14-24-59)51(75)64-41(22-15-25-60)52(76)65-42(23-16-26-61)53(77)66-44(28-38-30-62-40-21-13-12-20-39(38)40)54(78)63-34(7)50(74)68-47(32(3)4)57(81)70-46/h9-13,17-18,20-21,30-35,37,41-44,46-49,62,72H,14-16,19,22-29,59-61H2,1-8H3,(H,63,78)(H,64,75)(H,65,76)(H,66,77)(H,67,80)(H,68,74)(H,69,79)(H,70,81)(H,71,82)/t34-,35-,37+,41+,42?,43+,44+,46-,47-,48-,49+/m1/s1.
What are the key properties of (3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?
(3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone has a molecular weight of 1144.43 g/mol, XLogP of -0.51, 17 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone is sourced from PubChem (CID 167653943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).