9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one

C42H70N2O7 — CID 123922818

IUPAC9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one
SMILESCC(O)OC(C1CC(C)C2C(O1)C(=O)C1(C)C3CCC45CC3(CCC21C)C4CCC(OC1CN(C2CN(C(C)C)C2)CCO1)C5(C)C)C(C)(C)O
InChIInChI=1S/C42H70N2O7/c1-24(2)44-20-27(21-44)43-17-18-48-32(22-43)51-31-12-11-30-41-16-15-39(9)33-25(3)19-28(36(38(7,8)47)49-26(4)45)50-34(33)35(46)40(39,10)29(41)13-14-42(30,23-41)37(31,5)6/h24-34,36,45,47H,11-23H2,1-10H3
InChIKeyRRYOIFSWHOXCKN-UHFFFAOYSA-N
MW715.03 g/mol
LogP5.64
Rot. Bonds8

About 9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one

9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one (PubChem CID 123922818) has the molecular formula C42H70N2O7 and a molecular weight of 715.03 g/mol. Its IUPAC name is 9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one.

Molecular Properties

Compound Name9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one
PubChem CID123922818
Molecular FormulaC42H70N2O7
Molecular Weight715.03 g/mol
Exact Mass714.52
IUPAC Name9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one
SMILESCC(O)OC(C1CC(C)C2C(O1)C(=O)C1(C)C3CCC45CC3(CCC21C)C4CCC(OC1CN(C2CN(C(C)C)C2)CCO1)C5(C)C)C(C)(C)O
InChIInChI=1S/C42H70N2O7/c1-24(2)44-20-27(21-44)43-17-18-48-32(22-43)51-31-12-11-30-41-16-15-39(9)33-25(3)19-28(36(38(7,8)47)49-26(4)45)50-34(33)35(46)40(39,10)29(41)13-14-42(30,23-41)37(31,5)6/h24-34,36,45,47H,11-23H2,1-10H3
InChIKeyRRYOIFSWHOXCKN-UHFFFAOYSA-N
XLogP5.64
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.03
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one 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

[(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 71288750
8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 123266083
(4R,5R,6R,11R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 71290519
(1S,4R,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 71289665
[(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550629
[1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144550555
[2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate
CID 123255969
CID 158544785
CID 158544785
[1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123201493
[(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-(4-cyclopropylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 58469533
[1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123432954
[2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate
CID 77429185

Frequently Asked Questions

What is the IUPAC name of 9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one?
The IUPAC name of 9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one (CID 123922818) is 9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one.
What is the SMILES notation for 9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one?
The canonical SMILES for 9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one is CC(O)OC(C1CC(C)C2C(O1)C(=O)C1(C)C3CCC45CC3(CCC21C)C4CCC(OC1CN(C2CN(C(C)C)C2)CCO1)C5(C)C)C(C)(C)O.
What is the InChIKey of 9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one?
The InChIKey is RRYOIFSWHOXCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70N2O7/c1-24(2)44-20-27(21-44)43-17-18-48-32(22-43)51-31-12-11-30-41-16-15-39(9)33-25(3)19-28(36(38(7,8)47)49-26(4)45)50-34(33)35(46)40(39,10)29(41)13-14-42(30,23-41)37(31,5)6/h24-34,36,45,47H,11-23H2,1-10H3.
What are the key properties of 9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one?
9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one has a molecular weight of 715.03 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one is sourced from PubChem (CID 123922818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).