(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]docosa-16,18-dien-4-one

C31H48N2O2 — CID 54583387

IUPAC(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]docosa-16,18-dien-4-one
SMILESCC(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)C=C1
InChIInChI=1S/C31H48N2O2/c1-18(2)20-11-13-27(4)22-9-10-23-28(5)15-21(34)26(19(3)33(7)8)29(28,6)16-25(35)31(23)17-30(22,31)14-12-24(27)32-20/h11,13,18-19,21-24,26,34H,9-10,12,14-17H2,1-8H3/t19-,21+,22-,23-,24-,26-,27-,28-,29+,30+,31-/m0/s1
InChIKeyFOVBVZLMLHBULA-DBCGSKAISA-N
MW480.74 g/mol
LogP5.54
Rot. Bonds3

About (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]docosa-16,18-dien-4-one

(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]docosa-16,18-dien-4-one (PubChem CID 54583387) has the molecular formula C31H48N2O2 and a molecular weight of 480.74 g/mol. Its IUPAC name is (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]docosa-16,18-dien-4-one.

Molecular Properties

Compound Name(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]docosa-16,18-dien-4-one
PubChem CID54583387
Molecular FormulaC31H48N2O2
Molecular Weight480.74 g/mol
Exact Mass480.37
IUPAC Name(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]docosa-16,18-dien-4-one
SMILESCC(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)C=C1
InChIInChI=1S/C31H48N2O2/c1-18(2)20-11-13-27(4)22-9-10-23-28(5)15-21(34)26(19(3)33(7)8)29(28,6)16-25(35)31(23)17-30(22,31)14-12-24(27)32-20/h11,13,18-19,21-24,26,34H,9-10,12,14-17H2,1-8H3/t19-,21+,22-,23-,24-,26-,27-,28-,29+,30+,31-/m0/s1
InChIKeyFOVBVZLMLHBULA-DBCGSKAISA-N
XLogP5.54
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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]docosa-16,18-dien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]docosa-16,18-dien-4-one?
The IUPAC name of (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]docosa-16,18-dien-4-one (CID 54583387) is (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]docosa-16,18-dien-4-one.
What is the SMILES notation for (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]docosa-16,18-dien-4-one?
The canonical SMILES for (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]docosa-16,18-dien-4-one is CC(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)C=C1.
What is the InChIKey of (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]docosa-16,18-dien-4-one?
The InChIKey is FOVBVZLMLHBULA-DBCGSKAISA-N. The full InChI is InChI=1S/C31H48N2O2/c1-18(2)20-11-13-27(4)22-9-10-23-28(5)15-21(34)26(19(3)33(7)8)29(28,6)16-25(35)31(23)17-30(22,31)14-12-24(27)32-20/h11,13,18-19,21-24,26,34H,9-10,12,14-17H2,1-8H3/t19-,21+,22-,23-,24-,26-,27-,28-,29+,30+,31-/m0/s1.
What are the key properties of (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]docosa-16,18-dien-4-one?
(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]docosa-16,18-dien-4-one has a molecular weight of 480.74 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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]docosa-16,18-dien-4-one is sourced from PubChem (CID 54583387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).