(3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone

C57H69N11O8 — CID 10629892

IUPAC(3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C57H69N11O8/c1-31(2)24-46-57(76)68-23-13-21-48(68)54(73)62-43(25-34-28-58-40-17-9-6-14-37(34)40)50(69)61-33(5)56(75)67-22-12-20-47(67)53(72)63-45(27-36-30-60-42-19-11-8-16-39(36)42)52(71)66-49(32(3)4)55(74)64-44(51(70)65-46)26-35-29-59-41-18-10-7-15-38(35)41/h6-11,14-19,28-33,43-49,58-60H,12-13,20-27H2,1-5H3,(H,61,69)(H,62,73)(H,63,72)(H,64,74)(H,65,70)(H,66,71)/t33-,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKeyGFHJBYMOXXILNJ-QZXOGLPTSA-N
MW1036.25 g/mol
LogP3.78
Rot. Bonds9

About (3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone

(3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone (PubChem CID 10629892) has the molecular formula C57H69N11O8 and a molecular weight of 1036.25 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone.

Molecular Properties

Compound Name(3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone
PubChem CID10629892
Molecular FormulaC57H69N11O8
Molecular Weight1036.25 g/mol
Exact Mass1035.53
IUPAC Name(3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C57H69N11O8/c1-31(2)24-46-57(76)68-23-13-21-48(68)54(73)62-43(25-34-28-58-40-17-9-6-14-37(34)40)50(69)61-33(5)56(75)67-22-12-20-47(67)53(72)63-45(27-36-30-60-42-19-11-8-16-39(36)42)52(71)66-49(32(3)4)55(74)64-44(51(70)65-46)26-35-29-59-41-18-10-7-15-38(35)41/h6-11,14-19,28-33,43-49,58-60H,12-13,20-27H2,1-5H3,(H,61,69)(H,62,73)(H,63,72)(H,64,74)(H,65,70)(H,66,71)/t33-,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKeyGFHJBYMOXXILNJ-QZXOGLPTSA-N
XLogP3.78
TPSA262.59 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.25
LogP ≤ 53.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze (3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone?
The IUPAC name of (3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone (CID 10629892) is (3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone.
What is the SMILES notation for (3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone?
The canonical SMILES for (3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone is CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone?
The InChIKey is GFHJBYMOXXILNJ-QZXOGLPTSA-N. The full InChI is InChI=1S/C57H69N11O8/c1-31(2)24-46-57(76)68-23-13-21-48(68)54(73)62-43(25-34-28-58-40-17-9-6-14-37(34)40)50(69)61-33(5)56(75)67-22-12-20-47(67)53(72)63-45(27-36-30-60-42-19-11-8-16-39(36)42)52(71)66-49(32(3)4)55(74)64-44(51(70)65-46)26-35-29-59-41-18-10-7-15-38(35)41/h6-11,14-19,28-33,43-49,58-60H,12-13,20-27H2,1-5H3,(H,61,69)(H,62,73)(H,63,72)(H,64,74)(H,65,70)(H,66,71)/t33-,43-,44-,45-,46-,47-,48-,49-/m0/s1.
What are the key properties of (3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone?
(3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone has a molecular weight of 1036.25 g/mol, XLogP of 3.78, 9 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone is sourced from PubChem (CID 10629892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).