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

C26H43NO2 — CID 139368463

IUPAC1-[(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
SMILESCN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@@](O)(C(C)=O)C(C)C[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C26H43NO2/c1-16-14-22(5)19-9-8-18-21(3,4)20(27-7)10-11-24(18)15-25(19,24)13-12-23(22,6)26(16,29)17(2)28/h16,18-20,27,29H,8-15H2,1-7H3/t16?,18-,19-,20-,22-,23-,24+,25+,26-/m0/s1
InChIKeyAOVPQRGUHQFACJ-KVZWSPEMSA-N
MW401.64 g/mol
LogP4.96
Rot. Bonds2

About 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

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 (PubChem CID 139368463) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID139368463
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC Name1-[(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
SMILESCN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@@](O)(C(C)=O)C(C)C[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C26H43NO2/c1-16-14-22(5)19-9-8-18-21(3,4)20(27-7)10-11-24(18)15-25(19,24)13-12-23(22,6)26(16,29)17(2)28/h16,18-20,27,29H,8-15H2,1-7H3/t16?,18-,19-,20-,22-,23-,24+,25+,26-/m0/s1
InChIKeyAOVPQRGUHQFACJ-KVZWSPEMSA-N
XLogP4.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 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

[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
(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
(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
[(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,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,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
(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
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
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
[(1S,3R,6S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate
CID 10602055
(6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one
CID 70958500

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@@](O)(C(C)=O)C(C)C[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.
What is the InChIKey of 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?
The InChIKey is AOVPQRGUHQFACJ-KVZWSPEMSA-N. The full InChI is InChI=1S/C26H43NO2/c1-16-14-22(5)19-9-8-18-21(3,4)20(27-7)10-11-24(18)15-25(19,24)13-12-23(22,6)26(16,29)17(2)28/h16,18-20,27,29H,8-15H2,1-7H3/t16?,18-,19-,20-,22-,23-,24+,25+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 401.64 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139368463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).