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

C30H50N2O3 — CID 23634875

IUPAC(1R,3R,6R,7S,8R,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one
SMILESCC(C)[C@H]1N[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)CO1
InChIInChI=1S/C30H50N2O3/c1-17(2)25-31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-35-25)27(5)13-19(33)24(18(3)32(7)8)28(27,6)14-23(30)34/h17-22,24-25,31,33H,9-16H2,1-8H3/t18-,19+,20-,21-,22-,24-,25-,26-,27-,28+,29+,30-/m0/s1
InChIKeyASXZAZOQBMFRBF-KTTGLQNWSA-N
MW486.74 g/mol
LogP4.48
Rot. Bonds3

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

(1R,3R,6R,7S,8R,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one (PubChem CID 23634875) has the molecular formula C30H50N2O3 and a molecular weight of 486.74 g/mol. Its IUPAC name is (1R,3R,6R,7S,8R,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one.

Molecular Properties

Compound Name(1R,3R,6R,7S,8R,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one
PubChem CID23634875
Molecular FormulaC30H50N2O3
Molecular Weight486.74 g/mol
Exact Mass486.38
IUPAC Name(1R,3R,6R,7S,8R,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one
SMILESCC(C)[C@H]1N[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)CO1
InChIInChI=1S/C30H50N2O3/c1-17(2)25-31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-35-25)27(5)13-19(33)24(18(3)32(7)8)28(27,6)14-23(30)34/h17-22,24-25,31,33H,9-16H2,1-8H3/t18-,19+,20-,21-,22-,24-,25-,26-,27-,28+,29+,30-/m0/s1
InChIKeyASXZAZOQBMFRBF-KTTGLQNWSA-N
XLogP4.48
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.74
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3R,6R,7S,8R,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-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,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one?
The IUPAC name of (1R,3R,6R,7S,8R,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one (CID 23634875) is (1R,3R,6R,7S,8R,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one.
What is the SMILES notation for (1R,3R,6R,7S,8R,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one?
The canonical SMILES for (1R,3R,6R,7S,8R,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one is CC(C)[C@H]1N[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)CO1.
What is the InChIKey of (1R,3R,6R,7S,8R,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one?
The InChIKey is ASXZAZOQBMFRBF-KTTGLQNWSA-N. The full InChI is InChI=1S/C30H50N2O3/c1-17(2)25-31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-35-25)27(5)13-19(33)24(18(3)32(7)8)28(27,6)14-23(30)34/h17-22,24-25,31,33H,9-16H2,1-8H3/t18-,19+,20-,21-,22-,24-,25-,26-,27-,28+,29+,30-/m0/s1.
What are the key properties of (1R,3R,6R,7S,8R,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one?
(1R,3R,6R,7S,8R,10S,11S,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one has a molecular weight of 486.74 g/mol, XLogP of 4.48, 3 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,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one is sourced from PubChem (CID 23634875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).