(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one

C25H37NO7 — CID 57390590

IUPAC(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one
SMILESCCN1C(=O)[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@@]5([C@@H](O)[C@@H]32)[C@@H]14
InChIInChI=1S/C25H37NO7/c1-6-26-20-24-13-9-12-14(29-3)10-23(16(13)17(12)31-5)25(20,33-11-32-23)19(27)18(24)22(2,21(26)28)8-7-15(24)30-4/h12-20,27H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,22-,23-,24+,25+/m1/s1
InChIKeyXICLQFYDJOPXRW-MITQKFKQSA-N
MW463.57 g/mol
LogP1.19
Rot. Bonds4

About (1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one

(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one (PubChem CID 57390590) has the molecular formula C25H37NO7 and a molecular weight of 463.57 g/mol. Its IUPAC name is (1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one.

Molecular Properties

Compound Name(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one
PubChem CID57390590
Molecular FormulaC25H37NO7
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC Name(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one
SMILESCCN1C(=O)[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@@]5([C@@H](O)[C@@H]32)[C@@H]14
InChIInChI=1S/C25H37NO7/c1-6-26-20-24-13-9-12-14(29-3)10-23(16(13)17(12)31-5)25(20,33-11-32-23)19(27)18(24)22(2,21(26)28)8-7-15(24)30-4/h12-20,27H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,22-,23-,24+,25+/m1/s1
InChIKeyXICLQFYDJOPXRW-MITQKFKQSA-N
XLogP1.19
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one?
The IUPAC name of (1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one (CID 57390590) is (1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one.
What is the SMILES notation for (1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one?
The canonical SMILES for (1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one is CCN1C(=O)[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@@]5([C@@H](O)[C@@H]32)[C@@H]14.
What is the InChIKey of (1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one?
The InChIKey is XICLQFYDJOPXRW-MITQKFKQSA-N. The full InChI is InChI=1S/C25H37NO7/c1-6-26-20-24-13-9-12-14(29-3)10-23(16(13)17(12)31-5)25(20,33-11-32-23)19(27)18(24)22(2,21(26)28)8-7-15(24)30-4/h12-20,27H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,22-,23-,24+,25+/m1/s1.
What are the key properties of (1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one?
(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one has a molecular weight of 463.57 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-15-one is sourced from PubChem (CID 57390590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).