(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

C22H33NO5 — CID 21144755

IUPAC(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
SMILESCCN1C[C@]2(C)CCC(OC)[C@]34C1[C@H](C(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+/m1/s1
InChIKeyYPSAOPXJHSESSR-YRNBMHIISA-N
MW391.51 g/mol
LogP1.19
Rot. Bonds2

About (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

(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 (PubChem CID 21144755) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21144755
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(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
SMILESCCN1C[C@]2(C)CCC(OC)[C@]34C1[C@H](C(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+/m1/s1
InChIKeyYPSAOPXJHSESSR-YRNBMHIISA-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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C[C@]2(C)CCC(OC)[C@]34C1[C@H](C(O)[C@H]23)[C@@]1(O)CCC2C[C@@H]4[C@@H]1C(=O)O2.
What is the InChIKey of (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?
The InChIKey is YPSAOPXJHSESSR-YRNBMHIISA-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+/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 21144755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).