(3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one

C25H39NO — CID 163190136

IUPAC(3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
SMILESCN[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@]45CC35CC[C@]12C
InChIInChI=1S/C25H39NO/c1-16(26-6)17-9-11-23(5)19-8-7-18-21(2,3)20(27)10-12-24(18)15-25(19,24)14-13-22(17,23)4/h10,12,16-19,26H,7-9,11,13-15H2,1-6H3/t16-,17-,18+,19+,22-,23+,24+,25?/m1/s1
InChIKeyAJAVHIZBCQNHJK-DFCWXKFVSA-N
MW369.59 g/mol
LogP5.38
Rot. Bonds2

About (3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one

(3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one (PubChem CID 163190136) has the molecular formula C25H39NO and a molecular weight of 369.59 g/mol. Its IUPAC name is (3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one.

Molecular Properties

Compound Name(3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
PubChem CID163190136
Molecular FormulaC25H39NO
Molecular Weight369.59 g/mol
Exact Mass369.30
IUPAC Name(3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
SMILESCN[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@]45CC35CC[C@]12C
InChIInChI=1S/C25H39NO/c1-16(26-6)17-9-11-23(5)19-8-7-18-21(2,3)20(27)10-12-24(18)15-25(19,24)14-13-22(17,23)4/h10,12,16-19,26H,7-9,11,13-15H2,1-6H3/t16-,17-,18+,19+,22-,23+,24+,25?/m1/s1
InChIKeyAJAVHIZBCQNHJK-DFCWXKFVSA-N
XLogP5.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one with MolForge

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Related Compounds

(1S,3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
CID 162967140
(1S,3S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methylhepta-3,6-dien-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
CID 162922379
(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
(1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
CID 162914529
N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide
CID 163068853
(1S,3R,12S,15R,16R)-15-[(E,2S)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162852227
(1S,3R,8S,11S,12S,15R,16R)-15-[(E,2S,3R)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 636706
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 73024218
(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,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 44511353
(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162955413
(1S,3R,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 163000437

Frequently Asked Questions

What is the IUPAC name of (3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one?
The IUPAC name of (3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one (CID 163190136) is (3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one.
What is the SMILES notation for (3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one?
The canonical SMILES for (3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one is CN[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@]45CC35CC[C@]12C.
What is the InChIKey of (3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one?
The InChIKey is AJAVHIZBCQNHJK-DFCWXKFVSA-N. The full InChI is InChI=1S/C25H39NO/c1-16(26-6)17-9-11-23(5)19-8-7-18-21(2,3)20(27)10-12-24(18)15-25(19,24)14-13-22(17,23)4/h10,12,16-19,26H,7-9,11,13-15H2,1-6H3/t16-,17-,18+,19+,22-,23+,24+,25?/m1/s1.
What are the key properties of (3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one?
(3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one has a molecular weight of 369.59 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one is sourced from PubChem (CID 163190136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).