(3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C42H58N12O15 — CID 164669408

IUPAC(3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESC[C@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2OC(CO)[C@@H](O)C(O)C2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CNC(N)=N2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C42H58N12O15/c1-17(19-5-3-2-4-6-19)27-37(66)48-21(11-18-7-9-20(57)10-8-18)36(65)52-28(30(59)22-12-46-41(43)50-22)39(68)53-29(38(67)49-23(15-55)35(64)45-14-26(58)51-27)31(60)24-13-47-42(44)54(24)40-34(63)33(62)32(61)25(16-56)69-40/h2-10,17,21-25,27-34,40,55-57,59-63H,11-16H2,1H3,(H2,44,47)(H,45,64)(H,48,66)(H,49,67)(H,51,58)(H,52,65)(H,53,68)(H3,43,46,50)/t17-,21-,22+,23+,24+,25?,27+,28+,29-,30+,31+,32-,33?,34?,40+/m1/s1
InChIKeyYBILMIDCJFLBHS-KGIBATGGSA-N
MW970.99 g/mol
LogP-8.91
Rot. Bonds11

About (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 164669408) has the molecular formula C42H58N12O15 and a molecular weight of 970.99 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID164669408
Molecular FormulaC42H58N12O15
Molecular Weight970.99 g/mol
Exact Mass970.41
IUPAC Name(3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESC[C@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2OC(CO)[C@@H](O)C(O)C2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CNC(N)=N2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C42H58N12O15/c1-17(19-5-3-2-4-6-19)27-37(66)48-21(11-18-7-9-20(57)10-8-18)36(65)52-28(30(59)22-12-46-41(43)50-22)39(68)53-29(38(67)49-23(15-55)35(64)45-14-26(58)51-27)31(60)24-13-47-42(44)54(24)40-34(63)33(62)32(61)25(16-56)69-40/h2-10,17,21-25,27-34,40,55-57,59-63H,11-16H2,1H3,(H2,44,47)(H,45,64)(H,48,66)(H,49,67)(H,51,58)(H,52,65)(H,53,68)(H3,43,46,50)/t17-,21-,22+,23+,24+,25?,27+,28+,29-,30+,31+,32-,33?,34?,40+/m1/s1
InChIKeyYBILMIDCJFLBHS-KGIBATGGSA-N
XLogP-8.91
TPSA437.70 Ų
H-Bond Donors17
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.99
LogP ≤ 5-8.91
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1021

Analyze (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 164669408) is (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is C[C@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2OC(CO)[C@@H](O)C(O)C2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CNC(N)=N2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is YBILMIDCJFLBHS-KGIBATGGSA-N. The full InChI is InChI=1S/C42H58N12O15/c1-17(19-5-3-2-4-6-19)27-37(66)48-21(11-18-7-9-20(57)10-8-18)36(65)52-28(30(59)22-12-46-41(43)50-22)39(68)53-29(38(67)49-23(15-55)35(64)45-14-26(58)51-27)31(60)24-13-47-42(44)54(24)40-34(63)33(62)32(61)25(16-56)69-40/h2-10,17,21-25,27-34,40,55-57,59-63H,11-16H2,1H3,(H2,44,47)(H,45,64)(H,48,66)(H,49,67)(H,51,58)(H,52,65)(H,53,68)(H3,43,46,50)/t17-,21-,22+,23+,24+,25?,27+,28+,29-,30+,31+,32-,33?,34?,40+/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 970.99 g/mol, XLogP of -8.91, 11 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S)-9-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1R)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 164669408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).