(19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

C33H42N4O5 — CID 167253334

IUPAC(19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
SMILESCCCCCN1CCN(CCCCOc2ccc3nc4c(cc3c2)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)CC1
InChIInChI=1S/C33H42N4O5/c1-3-5-6-11-35-13-15-36(16-14-35)12-7-8-17-41-25-9-10-28-23(19-25)18-24-21-37-29(30(24)34-28)20-27-26(31(37)38)22-42-32(39)33(27,40)4-2/h9-10,18-20,40H,3-8,11-17,21-22H2,1-2H3/t33-/m0/s1
InChIKeyBPSBBZWKDQWTIU-XIFFEERXSA-N
MW574.72 g/mol
LogP4.05
Rot. Bonds11

About (19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

(19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione (PubChem CID 167253334) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is (19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
PubChem CID167253334
Molecular FormulaC33H42N4O5
Molecular Weight574.72 g/mol
Exact Mass574.32
IUPAC Name(19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
SMILESCCCCCN1CCN(CCCCOc2ccc3nc4c(cc3c2)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)CC1
InChIInChI=1S/C33H42N4O5/c1-3-5-6-11-35-13-15-36(16-14-35)12-7-8-17-41-25-9-10-28-23(19-25)18-24-21-37-29(30(24)34-28)20-27-26(31(37)38)22-42-32(39)33(27,40)4-2/h9-10,18-20,40H,3-8,11-17,21-22H2,1-2H3/t33-/m0/s1
InChIKeyBPSBBZWKDQWTIU-XIFFEERXSA-N
XLogP4.05
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione 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

(19S)-19-ethyl-19-hydroxy-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 162645726
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] hydrogen carbonate
CID 170426266
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 2-heptylundecanoate
CID 69402879
2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoic acid
CID 178152601
(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate
CID 14680462
(19S)-19-ethyl-19-hydroxy-7-nonyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57461918
N-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethyl]-1H-pyrrole-2-carboxamide
CID 10051700
7,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;hydrochloride
CID 174832043
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate
CID 174314136
[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-[6-(methylcarbamoylamino)hexyl]carbamate
CID 58599012
(19S)-19-ethyl-19-hydroxy-7-(3-oxobutyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 56980976
methyl 3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]propanoate
CID 57141141

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione (CID 167253334) is (19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione is CCCCCN1CCN(CCCCOc2ccc3nc4c(cc3c2)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)CC1.
What is the InChIKey of (19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
The InChIKey is BPSBBZWKDQWTIU-XIFFEERXSA-N. The full InChI is InChI=1S/C33H42N4O5/c1-3-5-6-11-35-13-15-36(16-14-35)12-7-8-17-41-25-9-10-28-23(19-25)18-24-21-37-29(30(24)34-28)20-27-26(31(37)38)22-42-32(39)33(27,40)4-2/h9-10,18-20,40H,3-8,11-17,21-22H2,1-2H3/t33-/m0/s1.
What are the key properties of (19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
(19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione has a molecular weight of 574.72 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 167253334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).