(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

C51H85N13O20 — CID 23375927

IUPAC(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
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-/m0/s1
InChIKeyPWENALMNRJYZET-AARQRTOSSA-N
MW1200.31 g/mol
LogP-5.10
Rot. Bonds23

About (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

(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 (PubChem CID 23375927) has the molecular formula C51H85N13O20 and a molecular weight of 1200.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23375927
Molecular FormulaC51H85N13O20
Molecular Weight1200.31 g/mol
Exact Mass1199.60
IUPAC Name(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
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-/m0/s1
InChIKeyPWENALMNRJYZET-AARQRTOSSA-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 (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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 (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?
The InChIKey is PWENALMNRJYZET-AARQRTOSSA-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-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 23375927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).