(1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene

C24H34N2O3 — CID 155773263

IUPAC(1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H]1Cc3[nH]ncc3C[C@]1(C)[C@H]1CC[C@@]3(C)[C@@H](C[C@H]4O[C@]43C)[C@H]21
InChIInChI=1S/C24H34N2O3/c1-21(2)28-19-15-8-16-12(11-25-26-16)10-22(15,3)13-6-7-23(4)14(18(13)20(19)29-21)9-17-24(23,5)27-17/h11,13-15,17-20H,6-10H2,1-5H3,(H,25,26)/t13-,14-,15+,17+,18+,19+,20+,22+,23-,24+/m0/s1
InChIKeyOIBKSMCFTSKRRN-UVEAKTEUSA-N
MW398.55 g/mol
LogP3.87
Rot. Bonds

About (1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene

(1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene (PubChem CID 155773263) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene.

Molecular Properties

Compound Name(1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene
PubChem CID155773263
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H]1Cc3[nH]ncc3C[C@]1(C)[C@H]1CC[C@@]3(C)[C@@H](C[C@H]4O[C@]43C)[C@H]21
InChIInChI=1S/C24H34N2O3/c1-21(2)28-19-15-8-16-12(11-25-26-16)10-22(15,3)13-6-7-23(4)14(18(13)20(19)29-21)9-17-24(23,5)27-17/h11,13-15,17-20H,6-10H2,1-5H3,(H,25,26)/t13-,14-,15+,17+,18+,19+,20+,22+,23-,24+/m0/s1
InChIKeyOIBKSMCFTSKRRN-UVEAKTEUSA-N
XLogP3.87
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene?
The IUPAC name of (1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene (CID 155773263) is (1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene.
What is the SMILES notation for (1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene?
The canonical SMILES for (1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene is CC1(C)O[C@H]2[C@H](O1)[C@H]1Cc3[nH]ncc3C[C@]1(C)[C@H]1CC[C@@]3(C)[C@@H](C[C@H]4O[C@]43C)[C@H]21.
What is the InChIKey of (1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene?
The InChIKey is OIBKSMCFTSKRRN-UVEAKTEUSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-21(2)28-19-15-8-16-12(11-25-26-16)10-22(15,3)13-6-7-23(4)14(18(13)20(19)29-21)9-17-24(23,5)27-17/h11,13-15,17-20H,6-10H2,1-5H3,(H,25,26)/t13-,14-,15+,17+,18+,19+,20+,22+,23-,24+/m0/s1.
What are the key properties of (1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene?
(1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene has a molecular weight of 398.55 g/mol, XLogP of 3.87, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11R,15R,16R,17S,19R,21S,22S)-2,13,13,21,22-pentamethyl-12,14,20-trioxa-6,7-diazaheptacyclo[14.8.0.02,10.04,8.011,15.017,22.019,21]tetracosa-4(8),5-diene is sourced from PubChem (CID 155773263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).