(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

C22H31NO5 — CID 5359064

IUPAC(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
SMILESCCN1CC2(C)CCC(OC)C34C1[C@H](C(=O)[C@@H]23)[C@]1(O)CCC2C[C@H]4[C@H]1C(=O)O2
InChIInChI=1S/C22H31NO5/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/h11-15,17-18,26H,4-10H2,1-3H3/t11?,12-,13?,14-,15-,17-,18?,20?,21-,22?/m0/s1
InChIKeyKSWQOYGHBFLKSV-FEKWSDCMSA-N
MW389.49 g/mol
LogP1.39
Rot. Bonds2

About (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

(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 (PubChem CID 5359064) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5359064
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(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
SMILESCCN1CC2(C)CCC(OC)C34C1[C@H](C(=O)[C@@H]23)[C@]1(O)CCC2C[C@H]4[C@H]1C(=O)O2
InChIInChI=1S/C22H31NO5/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/h11-15,17-18,26H,4-10H2,1-3H3/t11?,12-,13?,14-,15-,17-,18?,20?,21-,22?/m0/s1
InChIKeyKSWQOYGHBFLKSV-FEKWSDCMSA-N
XLogP1.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CC2(C)CCC(OC)C34C1[C@H](C(=O)[C@@H]23)[C@]1(O)CCC2C[C@H]4[C@H]1C(=O)O2.
What is the InChIKey of (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?
The InChIKey is KSWQOYGHBFLKSV-FEKWSDCMSA-N. The full InChI is InChI=1S/C22H31NO5/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/h11-15,17-18,26H,4-10H2,1-3H3/t11?,12-,13?,14-,15-,17-,18?,20?,21-,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.49 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 5359064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).