(3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone

C41H66N8O7 — CID 163367525

IUPAC(3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@H]1NC(=O)C(C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)O)NC[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C41H66N8O7/c1-20(2)16-29-37(52)47-32(22(5)6)38(53)45-30(17-26-18-42-28-15-13-12-14-27(26)28)36(51)46-31(21(3)4)19-43-35(25(11)50)41(56)49-34(24(9)10)40(55)48-33(23(7)8)39(54)44-29/h12-15,18,20-25,29-35,42-43,50H,16-17,19H2,1-11H3,(H,44,54)(H,45,53)(H,46,51)(H,47,52)(H,48,55)(H,49,56)/t25?,29-,30-,31-,32+,33?,34-,35+/m1/s1
InChIKeyMNIMNBSKHZIZFV-WXWGSGGKSA-N
MW783.03 g/mol
LogP1.64
Rot. Bonds9

About (3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone

(3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone (PubChem CID 163367525) has the molecular formula C41H66N8O7 and a molecular weight of 783.03 g/mol. Its IUPAC name is (3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone
PubChem CID163367525
Molecular FormulaC41H66N8O7
Molecular Weight783.03 g/mol
Exact Mass782.51
IUPAC Name(3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@H]1NC(=O)C(C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)O)NC[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C41H66N8O7/c1-20(2)16-29-37(52)47-32(22(5)6)38(53)45-30(17-26-18-42-28-15-13-12-14-27(26)28)36(51)46-31(21(3)4)19-43-35(25(11)50)41(56)49-34(24(9)10)40(55)48-33(23(7)8)39(54)44-29/h12-15,18,20-25,29-35,42-43,50H,16-17,19H2,1-11H3,(H,44,54)(H,45,53)(H,46,51)(H,47,52)(H,48,55)(H,49,56)/t25?,29-,30-,31-,32+,33?,34-,35+/m1/s1
InChIKeyMNIMNBSKHZIZFV-WXWGSGGKSA-N
XLogP1.64
TPSA222.65 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.03
LogP ≤ 51.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze (3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone with MolForge

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Related Compounds

2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10699031
2-[(2S,8S,11S,14R,17S)-17-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 155923908
(1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
CID 164621496
(3S,6S,12S,15S,21S,24S,27S,30S)-3-benzyl-27-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 24939434
(3R,6S,12R,15S,21S,24S,27S,30S)-3-benzyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 163053118
2-[(2R,8R,11S,14R)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10626877
(3S,6R,9S,12R,15S,18R,21S,24R)-3-(hydroxymethyl)-9,15,21-tris(1H-indol-3-ylmethyl)-6,12,18-trimethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 100961527
2-[(2S,5R,8S,11S,14R,17S)-5-[3-(carbamoylamino)propyl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 155923951
2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 163061673
3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 73108939
2-[(2S,5S,8S)-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9-trioxo-1,4,7-triazonan-2-yl]acetamide
CID 58652476
1-hydroxy-1-[3-[(2S,5R,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 139589927

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone?
The IUPAC name of (3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone (CID 163367525) is (3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone is CC(C)C[C@H]1NC(=O)C(C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)O)NC[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone?
The InChIKey is MNIMNBSKHZIZFV-WXWGSGGKSA-N. The full InChI is InChI=1S/C41H66N8O7/c1-20(2)16-29-37(52)47-32(22(5)6)38(53)45-30(17-26-18-42-28-15-13-12-14-27(26)28)36(51)46-31(21(3)4)19-43-35(25(11)50)41(56)49-34(24(9)10)40(55)48-33(23(7)8)39(54)44-29/h12-15,18,20-25,29-35,42-43,50H,16-17,19H2,1-11H3,(H,44,54)(H,45,53)(H,46,51)(H,47,52)(H,48,55)(H,49,56)/t25?,29-,30-,31-,32+,33?,34-,35+/m1/s1.
What are the key properties of (3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone?
(3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone has a molecular weight of 783.03 g/mol, XLogP of 1.64, 9 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 163367525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).