(Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide

C51H85N13O20 — CID 162801720

IUPAC(Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
SMILESCCCCCC/C=C\CC(=O)N[C@@H]1COC(=O)CNC(=O)[C@@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC1=O
InChIInChI=1S/C51H85N13O20/c1-7-8-9-10-11-12-13-20-40(70)56-39-29-84-43(73)26-54-45(74)34(17-14-21-62(81)31(4)67)55-41(71)24-53-47(76)37(27-65)59-48(77)36(19-16-23-64(83)33(6)69)58-49(78)38(28-66)60-51(80)44(30(2)3)61-42(72)25-52-46(75)35(57-50(39)79)18-15-22-63(82)32(5)68/h12-13,30,34-39,44,65-66,81-83H,7-11,14-29H2,1-6H3,(H,52,75)(H,53,76)(H,54,74)(H,55,71)(H,56,70)(H,57,79)(H,58,78)(H,59,77)(H,60,80)(H,61,72)/b13-12-/t34-,35+,36+,37-,38+,39-,44-/m1/s1
InChIKeyPWENALMNRJYZET-NDHUTLCESA-N
MW1200.31 g/mol
LogP-5.10
Rot. Bonds23

About (Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide

(Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide (PubChem CID 162801720) has the molecular formula C51H85N13O20 and a molecular weight of 1200.31 g/mol. Its IUPAC name is (Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide.

Molecular Properties

Compound Name(Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
PubChem CID162801720
Molecular FormulaC51H85N13O20
Molecular Weight1200.31 g/mol
Exact Mass1199.60
IUPAC Name(Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
SMILESCCCCCC/C=C\CC(=O)N[C@@H]1COC(=O)CNC(=O)[C@@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC1=O
InChIInChI=1S/C51H85N13O20/c1-7-8-9-10-11-12-13-20-40(70)56-39-29-84-43(73)26-54-45(74)34(17-14-21-62(81)31(4)67)55-41(71)24-53-47(76)37(27-65)59-48(77)36(19-16-23-64(83)33(6)69)58-49(78)38(28-66)60-51(80)44(30(2)3)61-42(72)25-52-46(75)35(57-50(39)79)18-15-22-63(82)32(5)68/h12-13,30,34-39,44,65-66,81-83H,7-11,14-29H2,1-6H3,(H,52,75)(H,53,76)(H,54,74)(H,55,71)(H,56,70)(H,57,79)(H,58,78)(H,59,77)(H,60,80)(H,61,72)/b13-12-/t34-,35+,36+,37-,38+,39-,44-/m1/s1
InChIKeyPWENALMNRJYZET-NDHUTLCESA-N
XLogP-5.10
TPSA479.38 Ų
H-Bond Donors15
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.31
LogP ≤ 5-5.10
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(6S,12S,15S,18R,21S,27S,30S)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
CID 23375927
N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
CID 163122146
iron(3+);(Z)-N-[(12S,18S,21R,30S)-6,15,27-tris[3-[acetyl(oxido)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
CID 139587141
N-[3-[(2S,5S,8R)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide
CID 23451539
N-[3-[(2S,5S,8S)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide;iron
CID 53297345
CID 23304978
CID 23304978
(6S,9S,12S,15S,18R,19R)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 155209977
N-[3-[(2S,5S,8S,14R)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide
CID 5289136
N-[3-[(2S,5S,8S)-5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxidoacetamide
CID 121489512
(E)-N,5-dihydroxy-N-[3-[17-[2-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]ethyl]-5-[3-[hydroxy-[(E)-5-hydroxy-4-methylpent-2-enoyl]amino]propyl]-8,11-bis(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-4-methylpent-2-enamide
CID 24954020
N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 146204390
(6S,9S,12S,15S)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 90475794

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide?
The IUPAC name of (Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide (CID 162801720) is (Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide.
What is the SMILES notation for (Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide?
The canonical SMILES for (Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide is CCCCCC/C=C\CC(=O)N[C@@H]1COC(=O)CNC(=O)[C@@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC1=O.
What is the InChIKey of (Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide?
The InChIKey is PWENALMNRJYZET-NDHUTLCESA-N. The full InChI is InChI=1S/C51H85N13O20/c1-7-8-9-10-11-12-13-20-40(70)56-39-29-84-43(73)26-54-45(74)34(17-14-21-62(81)31(4)67)55-41(71)24-53-47(76)37(27-65)59-48(77)36(19-16-23-64(83)33(6)69)58-49(78)38(28-66)60-51(80)44(30(2)3)61-42(72)25-52-46(75)35(57-50(39)79)18-15-22-63(82)32(5)68/h12-13,30,34-39,44,65-66,81-83H,7-11,14-29H2,1-6H3,(H,52,75)(H,53,76)(H,54,74)(H,55,71)(H,56,70)(H,57,79)(H,58,78)(H,59,77)(H,60,80)(H,61,72)/b13-12-/t34-,35+,36+,37-,38+,39-,44-/m1/s1.
What are the key properties of (Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide?
(Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide has a molecular weight of 1200.31 g/mol, XLogP of -5.10, 23 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide is sourced from PubChem (CID 162801720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).