(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

C20H17NO6 — CID 100981657

IUPAC(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
SMILESCN1[C@H]2O[C@]3(c4cc5c(cc4C[C@@H]13)OCO5)C(O)c1ccc3c(c12)OCO3
InChIInChI=1S/C20H17NO6/c1-21-15-5-9-4-13-14(25-7-24-13)6-11(9)20(15)18(22)10-2-3-12-17(26-8-23-12)16(10)19(21)27-20/h2-4,6,15,18-19,22H,5,7-8H2,1H3/t15-,18?,19+,20+/m1/s1
InChIKeyLXXMSQCFZNGXJH-BOOBWOIWSA-N
MW367.36 g/mol
LogP1.97
Rot. Bonds

About (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

(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 (PubChem CID 100981657) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100981657
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name(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
SMILESCN1[C@H]2O[C@]3(c4cc5c(cc4C[C@@H]13)OCO5)C(O)c1ccc3c(c12)OCO3
InChIInChI=1S/C20H17NO6/c1-21-15-5-9-4-13-14(25-7-24-13)6-11(9)20(15)18(22)10-2-3-12-17(26-8-23-12)16(10)19(21)27-20/h2-4,6,15,18-19,22H,5,7-8H2,1H3/t15-,18?,19+,20+/m1/s1
InChIKeyLXXMSQCFZNGXJH-BOOBWOIWSA-N
XLogP1.97
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
(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
(5R,8'R)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 10948569
(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,12S,13R)-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)-hexaen-12-ol;hydrate
CID 6420008
acetylene;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)-hexaen-12-ol
CID 142185431
(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
[(1R,12S,13R)-12,24-dimethyl-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-1-yl]-methylidyneazanium
CID 163662968
6-methyl-6-(4-methyl-1,3-benzodioxol-5-yl)-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-7-ol
CID 102164044
(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
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
8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 14218066

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1[C@H]2O[C@]3(c4cc5c(cc4C[C@@H]13)OCO5)C(O)c1ccc3c(c12)OCO3.
What is the InChIKey of (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?
The InChIKey is LXXMSQCFZNGXJH-BOOBWOIWSA-N. The full InChI is InChI=1S/C20H17NO6/c1-21-15-5-9-4-13-14(25-7-24-13)6-11(9)20(15)18(22)10-2-3-12-17(26-8-23-12)16(10)19(21)27-20/h2-4,6,15,18-19,22H,5,7-8H2,1H3/t15-,18?,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 367.36 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100981657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).