(11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene

C23H21NO6 — CID 54768417

IUPAC(11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene
SMILESCN1Cc2c(ccc3c2OCO3)C2=C1c1cc3c(cc1[C@@H]1OC(C)(C)O[C@H]21)OCO3
InChIInChI=1S/C23H21NO6/c1-23(2)29-21-13-7-17-16(26-9-27-17)6-12(13)19-18(22(21)30-23)11-4-5-15-20(28-10-25-15)14(11)8-24(19)3/h4-7,21-22H,8-10H2,1-3H3/t21-,22+/m0/s1
InChIKeyJYMKCOPQNMXUDS-FCHUYYIVSA-N
MW407.42 g/mol
LogP3.66
Rot. Bonds

About (11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene

(11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene (PubChem CID 54768417) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is (11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene.

Molecular Properties

Compound Name(11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene
PubChem CID54768417
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name(11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene
SMILESCN1Cc2c(ccc3c2OCO3)C2=C1c1cc3c(cc1[C@@H]1OC(C)(C)O[C@H]21)OCO3
InChIInChI=1S/C23H21NO6/c1-23(2)29-21-13-7-17-16(26-9-27-17)6-12(13)19-18(22(21)30-23)11-4-5-15-20(28-10-25-15)14(11)8-24(19)3/h4-7,21-22H,8-10H2,1-3H3/t21-,22+/m0/s1
InChIKeyJYMKCOPQNMXUDS-FCHUYYIVSA-N
XLogP3.66
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene with MolForge

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Related Compounds

12-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
CID 11726211
(2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 10760913
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaene
CID 15765609
(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
10-(1,3-benzodioxol-5-yl)-8-methyl-9H-[1,3]benzodioxolo[7,6-f]isoindol-7-one
CID 5273793
4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol
CID 121000240
(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
(1S,13S)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene
CID 162912586
(1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene
CID 5316887
6-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,8-dihydrocyclopenta[g][1,3]benzodioxol-7-one
CID 162812198
(1S,12S,13R)-12-ethoxy-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
CID 10905030

Frequently Asked Questions

What is the IUPAC name of (11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene?
The IUPAC name of (11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene (CID 54768417) is (11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene.
What is the SMILES notation for (11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene?
The canonical SMILES for (11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene is CN1Cc2c(ccc3c2OCO3)C2=C1c1cc3c(cc1[C@@H]1OC(C)(C)O[C@H]21)OCO3.
What is the InChIKey of (11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene?
The InChIKey is JYMKCOPQNMXUDS-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H21NO6/c1-23(2)29-21-13-7-17-16(26-9-27-17)6-12(13)19-18(22(21)30-23)11-4-5-15-20(28-10-25-15)14(11)8-24(19)3/h4-7,21-22H,8-10H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of (11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene?
(11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene has a molecular weight of 407.42 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,15R)-13,13,27-trimethyl-5,7,12,14,21,23-hexaoxa-27-azaheptacyclo[14.11.0.02,10.04,8.011,15.017,25.020,24]heptacosa-1(16),2,4(8),9,17(25),18,20(24)-heptaene is sourced from PubChem (CID 54768417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).