(1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol

C21H19NO6 — CID 146167750

IUPAC(1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol
SMILESCN1[C@H]2O[C@H]3[C@H](O)c4cc5c(cc4[C@@H]1[C@@]3(C)c1ccc3c(c12)OCO3)OCO5
InChIInChI=1S/C21H19NO6/c1-21-11-3-4-12-17(27-8-24-12)15(11)20-22(2)18(21)10-6-14-13(25-7-26-14)5-9(10)16(23)19(21)28-20/h3-6,16,18-20,23H,7-8H2,1-2H3/t16-,18-,19+,20+,21-/m1/s1
InChIKeyGSEJKUOXVIAYOE-BVJIBDCISA-N
MW381.38 g/mol
LogP2.53
Rot. Bonds

About (1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol

(1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol (PubChem CID 146167750) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is (1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol.

Molecular Properties

Compound Name(1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol
PubChem CID146167750
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name(1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol
SMILESCN1[C@H]2O[C@H]3[C@H](O)c4cc5c(cc4[C@@H]1[C@@]3(C)c1ccc3c(c12)OCO3)OCO5
InChIInChI=1S/C21H19NO6/c1-21-11-3-4-12-17(27-8-24-12)15(11)20-22(2)18(21)10-6-14-13(25-7-26-14)5-9(10)16(23)19(21)28-20/h3-6,16,18-20,23H,7-8H2,1-2H3/t16-,18-,19+,20+,21-/m1/s1
InChIKeyGSEJKUOXVIAYOE-BVJIBDCISA-N
XLogP2.53
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol with MolForge

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Related Compounds

(1R,24S)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaene
CID 177458691
[(1S,12R,13S,23S)-13,24-dimethyl-23-(2-oxopropyl)-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate
CID 162945859
(1S,12S,13S,23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene-12,23-diol
CID 125180753
24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene-12,23-diol
CID 3637402
(24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene
CID 118701136
(1S,12R,14S)-13-methyl-5,7,17,19,25-pentaoxa-13-azaheptacyclo[12.10.1.01,12.02,10.04,8.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-24-ol
CID 100981657
24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene
CID 601064
(9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol
CID 163035614
(12S,13R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol;hydrochloride
CID 155923225
13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[12.10.0.02,10.04,8.015,23.018,22]tetracosa-2,4(8),9,15(23),16,18(22)-hexaen-24-one
CID 163089169
6-methyl-6-(4-methyl-1,3-benzodioxol-5-yl)-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-7-ol
CID 102164044
9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-7,8-dihydro-6H-benzo[g][1,3]benzodioxole-6,9-diol
CID 162892739

Frequently Asked Questions

What is the IUPAC name of (1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol?
The IUPAC name of (1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol (CID 146167750) is (1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol.
What is the SMILES notation for (1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol?
The canonical SMILES for (1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol is CN1[C@H]2O[C@H]3[C@H](O)c4cc5c(cc4[C@@H]1[C@@]3(C)c1ccc3c(c12)OCO3)OCO5.
What is the InChIKey of (1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol?
The InChIKey is GSEJKUOXVIAYOE-BVJIBDCISA-N. The full InChI is InChI=1S/C21H19NO6/c1-21-11-3-4-12-17(27-8-24-12)15(11)20-22(2)18(21)10-6-14-13(25-7-26-14)5-9(10)16(23)19(21)28-20/h3-6,16,18-20,23H,7-8H2,1-2H3/t16-,18-,19+,20+,21-/m1/s1.
What are the key properties of (1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol?
(1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol has a molecular weight of 381.38 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol is sourced from PubChem (CID 146167750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).