[(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

C29H51N3O2 — CID 121264044

IUPAC[(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
SMILESCN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(C(C)N(C)C)[C@H](OC(=O)CN)C[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C29H51N3O2/c1-18(32(7)8)24-19(34-23(33)16-30)15-27(5)21-10-9-20-25(2,3)22(31-6)11-12-28(20)17-29(21,28)14-13-26(24,27)4/h18-22,24,31H,9-17,30H2,1-8H3/t18?,19-,20+,21+,22+,24?,26-,27+,28-,29+/m1/s1
InChIKeySWYKUGLXKRMRHG-GNMXPBHVSA-N
MW473.75 g/mol
LogP4.44
Rot. Bonds5

About [(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

[(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 (PubChem CID 121264044) has the molecular formula C29H51N3O2 and a molecular weight of 473.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID121264044
Molecular FormulaC29H51N3O2
Molecular Weight473.75 g/mol
Exact Mass473.40
IUPAC Name[(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
SMILESCN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(C(C)N(C)C)[C@H](OC(=O)CN)C[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C29H51N3O2/c1-18(32(7)8)24-19(34-23(33)16-30)15-27(5)21-10-9-20-25(2,3)22(31-6)11-12-28(20)17-29(21,28)14-13-26(24,27)4/h18-22,24,31H,9-17,30H2,1-8H3/t18?,19-,20+,21+,22+,24?,26-,27+,28-,29+/m1/s1
InChIKeySWYKUGLXKRMRHG-GNMXPBHVSA-N
XLogP4.44
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.75
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

(12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane
CID 145053421
(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
(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
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
(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
[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
[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 23635002
(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
CID 162868870
[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 53306054
[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
CID 53305119
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(C(C)N(C)C)[C@H](OC(=O)CN)C[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.
What is the InChIKey of [(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?
The InChIKey is SWYKUGLXKRMRHG-GNMXPBHVSA-N. The full InChI is InChI=1S/C29H51N3O2/c1-18(32(7)8)24-19(34-23(33)16-30)15-27(5)21-10-9-20-25(2,3)22(31-6)11-12-28(20)17-29(21,28)14-13-26(24,27)4/h18-22,24,31H,9-17,30H2,1-8H3/t18?,19-,20+,21+,22+,24?,26-,27+,28-,29+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 473.75 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 121264044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).