(10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one

C27H23N3O3 — CID 58993292

IUPAC(10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one
SMILESCC1(C)O[C@@H]2Cn3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)C[C@H]2O1)C(=O)NC5
InChIInChI=1S/C27H23N3O3/c1-27(2)32-19-12-29-17-9-5-3-7-14(17)21-16-11-28-26(31)23(16)22-15-8-4-6-10-18(15)30(13-20(19)33-27)25(22)24(21)29/h3-10,19-20H,11-13H2,1-2H3,(H,28,31)/t19-,20-/m1/s1
InChIKeyPFFYUGDTMJFGSC-WOJBJXKFSA-N
MW437.50 g/mol
LogP4.68
Rot. Bonds

About (10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one

(10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one (PubChem CID 58993292) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one.

Molecular Properties

Compound Name(10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one
PubChem CID58993292
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name(10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one
SMILESCC1(C)O[C@@H]2Cn3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)C[C@H]2O1)C(=O)NC5
InChIInChI=1S/C27H23N3O3/c1-27(2)32-19-12-29-17-9-5-3-7-14(17)21-16-11-28-26(31)23(16)22-15-8-4-6-10-18(15)30(13-20(19)33-27)25(22)24(21)29/h3-10,19-20H,11-13H2,1-2H3,(H,28,31)/t19-,20-/m1/s1
InChIKeyPFFYUGDTMJFGSC-WOJBJXKFSA-N
XLogP4.68
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one?
The IUPAC name of (10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one (CID 58993292) is (10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one.
What is the SMILES notation for (10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one?
The canonical SMILES for (10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one is CC1(C)O[C@@H]2Cn3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)C[C@H]2O1)C(=O)NC5.
What is the InChIKey of (10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one?
The InChIKey is PFFYUGDTMJFGSC-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-27(2)32-19-12-29-17-9-5-3-7-14(17)21-16-11-28-26(31)23(16)22-15-8-4-6-10-18(15)30(13-20(19)33-27)25(22)24(21)29/h3-10,19-20H,11-13H2,1-2H3,(H,28,31)/t19-,20-/m1/s1.
What are the key properties of (10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one?
(10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one has a molecular weight of 437.50 g/mol, XLogP of 4.68, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one is sourced from PubChem (CID 58993292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).