(Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide

C43H76N6O11 — CID 139583843

IUPAC(Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide
SMILESCCCCCC/C=C\CCCC(O)CC(=O)NC(CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C43H76N6O11/c1-10-11-12-13-14-15-16-17-18-19-30(52)23-35(53)44-31(20-25(2)3)39(55)49-37-29(9)60-43(59)33(22-27(6)7)46-38(54)32(21-26(4)5)45-41(57)36(28(8)51)48-40(56)34(24-50)47-42(37)58/h15-16,25-34,36-37,50-52H,10-14,17-24H2,1-9H3,(H,44,53)(H,45,57)(H,46,54)(H,47,58)(H,48,56)(H,49,55)/b16-15-/t28-,29-,30?,31?,32?,33?,34+,36-,37-/m0/s1
InChIKeyRHJAHLYWTDULNL-HJTHNFCZSA-N
MW853.11 g/mol
LogP1.80
Rot. Bonds22

About (Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide

(Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide (PubChem CID 139583843) has the molecular formula C43H76N6O11 and a molecular weight of 853.11 g/mol. Its IUPAC name is (Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide.

Molecular Properties

Compound Name(Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide
PubChem CID139583843
Molecular FormulaC43H76N6O11
Molecular Weight853.11 g/mol
Exact Mass852.56
IUPAC Name(Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide
SMILESCCCCCC/C=C\CCCC(O)CC(=O)NC(CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C43H76N6O11/c1-10-11-12-13-14-15-16-17-18-19-30(52)23-35(53)44-31(20-25(2)3)39(55)49-37-29(9)60-43(59)33(22-27(6)7)46-38(54)32(21-26(4)5)45-41(57)36(28(8)51)48-40(56)34(24-50)47-42(37)58/h15-16,25-34,36-37,50-52H,10-14,17-24H2,1-9H3,(H,44,53)(H,45,57)(H,46,54)(H,47,58)(H,48,56)(H,49,55)/b16-15-/t28-,29-,30?,31?,32?,33?,34+,36-,37-/m0/s1
InChIKeyRHJAHLYWTDULNL-HJTHNFCZSA-N
XLogP1.80
TPSA261.59 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.11
LogP ≤ 51.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide?
The IUPAC name of (Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide (CID 139583843) is (Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide.
What is the SMILES notation for (Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide?
The canonical SMILES for (Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide is CCCCCC/C=C\CCCC(O)CC(=O)NC(CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O[C@H]1C.
What is the InChIKey of (Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide?
The InChIKey is RHJAHLYWTDULNL-HJTHNFCZSA-N. The full InChI is InChI=1S/C43H76N6O11/c1-10-11-12-13-14-15-16-17-18-19-30(52)23-35(53)44-31(20-25(2)3)39(55)49-37-29(9)60-43(59)33(22-27(6)7)46-38(54)32(21-26(4)5)45-41(57)36(28(8)51)48-40(56)34(24-50)47-42(37)58/h15-16,25-34,36-37,50-52H,10-14,17-24H2,1-9H3,(H,44,53)(H,45,57)(H,46,54)(H,47,58)(H,48,56)(H,49,55)/b16-15-/t28-,29-,30?,31?,32?,33?,34+,36-,37-/m0/s1.
What are the key properties of (Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide?
(Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide has a molecular weight of 853.11 g/mol, XLogP of 1.80, 22 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-N-[1-[[(9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradec-7-enamide is sourced from PubChem (CID 139583843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).