(12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one

C21H23N5O4 — CID 156812448

IUPAC(12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
SMILESCCO[C@@H]1C[C@H]2COc3ccn4ncc(c4n3)-c3cc(O)cc(c3)NCCN2C1=O
InChIInChI=1S/C21H23N5O4/c1-2-29-18-10-15-12-30-19-3-5-26-20(24-19)17(11-23-26)13-7-14(9-16(27)8-13)22-4-6-25(15)21(18)28/h3,5,7-9,11,15,18,22,27H,2,4,6,10,12H2,1H3/t15-,18+/m0/s1
InChIKeyXOSDCHDYUIJXBR-MAUKXSAKSA-N
MW409.45 g/mol
LogP1.91
Rot. Bonds2

About (12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one

(12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one (PubChem CID 156812448) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one.

Molecular Properties

Compound Name(12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
PubChem CID156812448
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name(12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
SMILESCCO[C@@H]1C[C@H]2COc3ccn4ncc(c4n3)-c3cc(O)cc(c3)NCCN2C1=O
InChIInChI=1S/C21H23N5O4/c1-2-29-18-10-15-12-30-19-3-5-26-20(24-19)17(11-23-26)13-7-14(9-16(27)8-13)22-4-6-25(15)21(18)28/h3,5,7-9,11,15,18,22,27H,2,4,6,10,12H2,1H3/t15-,18+/m0/s1
InChIKeyXOSDCHDYUIJXBR-MAUKXSAKSA-N
XLogP1.91
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one with MolForge

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Related Compounds

(12R,14S)-4-ethoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812397
(12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 166685536
(12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812427
(12R,14S)-4-[[(Z)-4-aminobut-3-en-2-ylidene]amino]-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812382
(12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile
CID 156812314
(12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one
CID 166685418
(12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812404
4-(1,2,4-oxadiazol-3-yl)-11-propyl-13-oxa-7,10,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-10-carbaldehyde
CID 166685541
(12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one
CID 177366239
14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene
CID 90451143
10-(3-cyclopropyloxiran-2-yl)-4-(methoxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
CID 137127857
tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate
CID 90448235

Frequently Asked Questions

What is the IUPAC name of (12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
The IUPAC name of (12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one (CID 156812448) is (12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one.
What is the SMILES notation for (12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
The canonical SMILES for (12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one is CCO[C@@H]1C[C@H]2COc3ccn4ncc(c4n3)-c3cc(O)cc(c3)NCCN2C1=O.
What is the InChIKey of (12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
The InChIKey is XOSDCHDYUIJXBR-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-2-29-18-10-15-12-30-19-3-5-26-20(24-19)17(11-23-26)13-7-14(9-16(27)8-13)22-4-6-25(15)21(18)28/h3,5,7-9,11,15,18,22,27H,2,4,6,10,12H2,1H3/t15-,18+/m0/s1.
What are the key properties of (12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
(12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one has a molecular weight of 409.45 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one is sourced from PubChem (CID 156812448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).