[7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate

C61H54N6O11 — CID 89126923

IUPAC[7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCOc1cc(C2c3c(c(=O)oc4cc(OC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)c(OC)cc34)N3CCc4cc(OC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)c(OC)cc4C23)ccc1OC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C61H54N6O11/c1-72-49-25-33(16-18-47(49)75-54(68)19-17-34-29-64-44-13-7-4-10-37(34)44)55-56-41-27-51(74-3)53(78-60(70)43(63)23-36-31-66-46-15-9-6-12-39(36)46)28-48(41)76-61(71)58(56)67-21-20-32-24-52(50(73-2)26-40(32)57(55)67)77-59(69)42(62)22-35-30-65-45-14-8-5-11-38(35)45/h4-16,18,24-31,42-43,55,57,64-66H,17,19-23,62-63H2,1-3H3/t42-,43-,55?,57?/m0/s1
InChIKeyUQTVYZDIMWKBQA-YILURXFDSA-N
MW1047.13 g/mol
LogP9.00
Rot. Bonds16

About [7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate

[7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 89126923) has the molecular formula C61H54N6O11 and a molecular weight of 1047.13 g/mol. Its IUPAC name is [7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID89126923
Molecular FormulaC61H54N6O11
Molecular Weight1047.13 g/mol
Exact Mass1046.39
IUPAC Name[7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCOc1cc(C2c3c(c(=O)oc4cc(OC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)c(OC)cc34)N3CCc4cc(OC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)c(OC)cc4C23)ccc1OC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C61H54N6O11/c1-72-49-25-33(16-18-47(49)75-54(68)19-17-34-29-64-44-13-7-4-10-37(34)44)55-56-41-27-51(74-3)53(78-60(70)43(63)23-36-31-66-46-15-9-6-12-39(36)46)28-48(41)76-61(71)58(56)67-21-20-32-24-52(50(73-2)26-40(32)57(55)67)77-59(69)42(62)22-35-30-65-45-14-8-5-11-38(35)45/h4-16,18,24-31,42-43,55,57,64-66H,17,19-23,62-63H2,1-3H3/t42-,43-,55?,57?/m0/s1
InChIKeyUQTVYZDIMWKBQA-YILURXFDSA-N
XLogP9.00
TPSA239.45 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.13
LogP ≤ 59.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate 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 [7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 89126923) is [7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate is COc1cc(C2c3c(c(=O)oc4cc(OC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)c(OC)cc34)N3CCc4cc(OC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)c(OC)cc4C23)ccc1OC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of [7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is UQTVYZDIMWKBQA-YILURXFDSA-N. The full InChI is InChI=1S/C61H54N6O11/c1-72-49-25-33(16-18-47(49)75-54(68)19-17-34-29-64-44-13-7-4-10-37(34)44)55-56-41-27-51(74-3)53(78-60(70)43(63)23-36-31-66-46-15-9-6-12-39(36)46)28-48(41)76-61(71)58(56)67-21-20-32-24-52(50(73-2)26-40(32)57(55)67)77-59(69)42(62)22-35-30-65-45-14-8-5-11-38(35)45/h4-16,18,24-31,42-43,55,57,64-66H,17,19-23,62-63H2,1-3H3/t42-,43-,55?,57?/m0/s1.
What are the key properties of [7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
[7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 1047.13 g/mol, XLogP of 9.00, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 89126923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).