[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate

C38H57NO7 — CID 123772089

IUPAC[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)Oc5ccccc5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C38H57NO7/c1-8-43-31(34(5,6)42)24-20-22(2)28-29(45-24)30(40)38(39)26-15-14-25-33(3,4)27(46-32(41)44-23-12-10-9-11-13-23)16-17-36(25)21-37(26,36)19-18-35(28,38)7/h9-13,22,24-31,40,42H,8,14-21,39H2,1-7H3
InChIKeyAQQBMQBEBLJKGJ-UHFFFAOYSA-N
MW639.87 g/mol
LogP6.25
Rot. Bonds6

About [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate

[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate (PubChem CID 123772089) has the molecular formula C38H57NO7 and a molecular weight of 639.87 g/mol. Its IUPAC name is [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate.

Molecular Properties

Compound Name[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate
PubChem CID123772089
Molecular FormulaC38H57NO7
Molecular Weight639.87 g/mol
Exact Mass639.41
IUPAC Name[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)Oc5ccccc5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C38H57NO7/c1-8-43-31(34(5,6)42)24-20-22(2)28-29(45-24)30(40)38(39)26-15-14-25-33(3,4)27(46-32(41)44-23-12-10-9-11-13-23)16-17-36(25)21-37(26,36)19-18-35(28,38)7/h9-13,22,24-31,40,42H,8,14-21,39H2,1-7H3
InChIKeyAQQBMQBEBLJKGJ-UHFFFAOYSA-N
XLogP6.25
TPSA120.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.87
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate with MolForge

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Related Compounds

[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate
CID 123337441
[(5R,6R,11R,12R,16R,18S)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-[2-(3-fluoroazetidin-1-yl)ethyl]carbamate
CID 163611103
[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate
CID 123763401
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate
CID 71287708
(4R,5R,6R,11R,12S,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 71290833
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] benzoate
CID 58468846
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S)-morpholine-2-carboxylate
CID 71287692
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate
CID 71289722
4-[[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]-4-oxobutanoic acid
CID 58469783
(1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 144551460
[(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144551098
2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propane-1,3-diol
CID 71287702

Frequently Asked Questions

What is the IUPAC name of [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate?
The IUPAC name of [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate (CID 123772089) is [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate.
What is the SMILES notation for [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate?
The canonical SMILES for [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate is CCOC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)Oc5ccccc5)CCC45CC35CCC21C)C(C)(C)O.
What is the InChIKey of [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate?
The InChIKey is AQQBMQBEBLJKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57NO7/c1-8-43-31(34(5,6)42)24-20-22(2)28-29(45-24)30(40)38(39)26-15-14-25-33(3,4)27(46-32(41)44-23-12-10-9-11-13-23)16-17-36(25)21-37(26,36)19-18-35(28,38)7/h9-13,22,24-31,40,42H,8,14-21,39H2,1-7H3.
What are the key properties of [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate?
[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate has a molecular weight of 639.87 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] phenyl carbonate is sourced from PubChem (CID 123772089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).