(1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one

C22H33NO5 — CID 124837993

IUPAC(1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one
SMILESCCN1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@@H]23)[C@@]1(O)CCC2C[C@H]4[C@@H]1C(=O)O2
InChIInChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11?,12-,13-,14+,15-,16+,17-,18?,20-,21+,22-/m0/s1
InChIKeyYPSAOPXJHSESSR-FDAVJOOUSA-N
MW391.51 g/mol
LogP1.19
Rot. Bonds2

About (1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one

(1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one (PubChem CID 124837993) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one.

Molecular Properties

Compound Name(1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one
PubChem CID124837993
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one
SMILESCCN1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@@H]23)[C@@]1(O)CCC2C[C@H]4[C@@H]1C(=O)O2
InChIInChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11?,12-,13-,14+,15-,16+,17-,18?,20-,21+,22-/m0/s1
InChIKeyYPSAOPXJHSESSR-FDAVJOOUSA-N
XLogP1.19
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one with MolForge

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Related Compounds

(1S,2R,3S,6S,9S,10R,11R,14R,18R)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one
CID 21144755
(2S,3R,6R,9R,10S,18S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosane-4,19-dione
CID 5359064
[(2R,3S,9R,14R,17S,18R)-12-ethyl-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-9-yl] acetate
CID 10047583
(12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azoniahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl) benzoate
CID 5193120
11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
CID 73256837
[(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
CID 90662012
(1S,2R,3R,4S,5R,6R,8S,9S,10R,13R,16S,17R)-11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8-triol
CID 102007325
(1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol
CID 163106752
(9R,13R,17R)-11-ethyl-7-hydroxy-16-methoxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 155930174
(18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate
CID 163104944
14-ethyl-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol
CID 14264163
(1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol
CID 163012960

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one?
The IUPAC name of (1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one (CID 124837993) is (1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one.
What is the SMILES notation for (1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one?
The canonical SMILES for (1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one is CCN1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@@H]23)[C@@]1(O)CCC2C[C@H]4[C@@H]1C(=O)O2.
What is the InChIKey of (1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one?
The InChIKey is YPSAOPXJHSESSR-FDAVJOOUSA-N. The full InChI is InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11?,12-,13-,14+,15-,16+,17-,18?,20-,21+,22-/m0/s1.
What are the key properties of (1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one?
(1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one has a molecular weight of 391.51 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6S,9S,10R,11R,14R,17S,18S,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one is sourced from PubChem (CID 124837993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).