(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one

C31H51N3O2 — CID 135424906

IUPAC(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
SMILESCC[C@H](C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1
InChIInChI=1S/C31H51N3O2/c1-9-18(2)26-32-17-27(4)21-10-11-22-28(5)14-20(35)25(19(3)34(7)8)29(28,6)15-24(36)31(22)16-30(21,31)13-12-23(27)33-26/h18-23,25,35H,9-17H2,1-8H3,(H,32,33)/t18-,19-,20+,21-,22-,23-,25-,27-,28-,29+,30+,31-/m0/s1
InChIKeyVWLHALGORHXQJY-MFZOBWRWSA-N
MW497.77 g/mol
LogP4.92
Rot. Bonds4

About (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one

(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one (PubChem CID 135424906) has the molecular formula C31H51N3O2 and a molecular weight of 497.77 g/mol. Its IUPAC name is (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one.

Molecular Properties

Compound Name(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
PubChem CID135424906
Molecular FormulaC31H51N3O2
Molecular Weight497.77 g/mol
Exact Mass497.40
IUPAC Name(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
SMILESCC[C@H](C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1
InChIInChI=1S/C31H51N3O2/c1-9-18(2)26-32-17-27(4)21-10-11-22-28(5)14-20(35)25(19(3)34(7)8)29(28,6)15-24(36)31(22)16-30(21,31)13-12-23(27)33-26/h18-23,25,35H,9-17H2,1-8H3,(H,32,33)/t18-,19-,20+,21-,22-,23-,25-,27-,28-,29+,30+,31-/m0/s1
InChIKeyVWLHALGORHXQJY-MFZOBWRWSA-N
XLogP4.92
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.77
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one 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

Pyrimidine, 26b
CID 11656228
Pyrimidine, 26a
CID 23635257
Amine, 25a
CID 23636005
Amine, 25b
CID 23635256
(1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 54582406
(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 135846078
N-3-isobutyrylcycloxobuxidine-F, 2
CID 21589093
(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15,17-tetramethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 54587284
(1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one
CID 77461631
N-[(6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
CID 44435447
N-[(3R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
CID 91482344
(1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one
CID 66744007

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The IUPAC name of (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one (CID 135424906) is (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one.
What is the SMILES notation for (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The canonical SMILES for (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one is CC[C@H](C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1.
What is the InChIKey of (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The InChIKey is VWLHALGORHXQJY-MFZOBWRWSA-N. The full InChI is InChI=1S/C31H51N3O2/c1-9-18(2)26-32-17-27(4)21-10-11-22-28(5)14-20(35)25(19(3)34(7)8)29(28,6)15-24(36)31(22)16-30(21,31)13-12-23(27)33-26/h18-23,25,35H,9-17H2,1-8H3,(H,32,33)/t18-,19-,20+,21-,22-,23-,25-,27-,28-,29+,30+,31-/m0/s1.
What are the key properties of (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one has a molecular weight of 497.77 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one is sourced from PubChem (CID 135424906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).