[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate

C27H41NO3 — CID 139380721

IUPAC[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate
SMILESCN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(C(=O)COC(C)=O)=CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C27H41NO3/c1-17(29)31-15-19(30)18-9-11-25(5)21-8-7-20-23(2,3)22(28-6)10-12-26(20)16-27(21,26)14-13-24(18,25)4/h9,20-22,28H,7-8,10-16H2,1-6H3/t20-,21-,22-,24+,25-,26+,27-/m0/s1
InChIKeyIGEBHQBRAITKEG-SZOUBDJTSA-N
MW427.63 g/mol
LogP5.07
Rot. Bonds4

About [2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate

[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate (PubChem CID 139380721) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is [2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate
PubChem CID139380721
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Name[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate
SMILESCN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(C(=O)COC(C)=O)=CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C27H41NO3/c1-17(29)31-15-19(30)18-9-11-25(5)21-8-7-20-23(2,3)22(28-6)10-12-26(20)16-27(21,26)14-13-24(18,25)4/h9,20-22,28H,7-8,10-16H2,1-6H3/t20-,21-,22-,24+,25-,26+,27-/m0/s1
InChIKeyIGEBHQBRAITKEG-SZOUBDJTSA-N
XLogP5.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate 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

tert-butyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-(2-hydroxyacetyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]-N-methylcarbamate;2-hydroxy-1-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone;methane;[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate;2,2,2-trifluoroacetaldehyde
CID 161348029
(NZ)-N-[1-[(1S,3R,6S,8R,11S,12S,16S)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethylidene]hydroxylamine
CID 139380730
(1S,3R,6S,8R,11S,12S,15E,16S)-15-ethylidene-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
CID 46191236
1-[(1R,3R,6S,8R,11S,12S,15R,16S)-15-hydroxy-7,7,12,14,16-pentamethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone
CID 139368463
acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine
CID 142335404
ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate
CID 162950313
N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide
CID 163105493
(1S,3R,6S,8R,11S,15S,16R)-N,7,7,12,16-pentamethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
CID 46705406
[(1S,3R,6S,8R,11S,12S,14R,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-aminoacetate
CID 121264044
(1S,3R,6S,8R,11S,12S,15S)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
CID 163189199
(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
CID 124512245
(1S,3R,12S,16R)-15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
CID 129316904

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate?
The IUPAC name of [2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate (CID 139380721) is [2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate.
What is the SMILES notation for [2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate?
The canonical SMILES for [2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate is CN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(C(=O)COC(C)=O)=CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.
What is the InChIKey of [2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate?
The InChIKey is IGEBHQBRAITKEG-SZOUBDJTSA-N. The full InChI is InChI=1S/C27H41NO3/c1-17(29)31-15-19(30)18-9-11-25(5)21-8-7-20-23(2,3)22(28-6)10-12-26(20)16-27(21,26)14-13-24(18,25)4/h9,20-22,28H,7-8,10-16H2,1-6H3/t20-,21-,22-,24+,25-,26+,27-/m0/s1.
What are the key properties of [2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate?
[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate has a molecular weight of 427.63 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate is sourced from PubChem (CID 139380721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).