(1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol

C28H37N3O3 — CID 155789826

IUPAC(1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol
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](CC[C@@]3(O)c3ccccn3)[C@H]21
InChIInChI=1S/C28H37N3O3/c1-25(2)33-23-19-13-20-16(15-30-31-20)14-26(19,3)17-8-10-27(4)18(22(17)24(23)34-25)9-11-28(27,32)21-7-5-6-12-29-21/h5-7,12,15,17-19,22-24,32H,8-11,13-14H2,1-4H3,(H,30,31)/t17-,18-,19+,22+,23+,24+,26+,27-,28+/m0/s1
InChIKeyBDZAHMZZADQOJZ-YDJMWUALSA-N
MW463.62 g/mol
LogP4.39
Rot. Bonds1

About (1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol

(1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol (PubChem CID 155789826) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol.

Molecular Properties

Compound Name(1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol
PubChem CID155789826
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name(1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol
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](CC[C@@]3(O)c3ccccn3)[C@H]21
InChIInChI=1S/C28H37N3O3/c1-25(2)33-23-19-13-20-16(15-30-31-20)14-26(19,3)17-8-10-27(4)18(22(17)24(23)34-25)9-11-28(27,32)21-7-5-6-12-29-21/h5-7,12,15,17-19,22-24,32H,8-11,13-14H2,1-4H3,(H,30,31)/t17-,18-,19+,22+,23+,24+,26+,27-,28+/m0/s1
InChIKeyBDZAHMZZADQOJZ-YDJMWUALSA-N
XLogP4.39
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol?
The IUPAC name of (1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol (CID 155789826) is (1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol.
What is the SMILES notation for (1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol?
The canonical SMILES for (1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol 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](CC[C@@]3(O)c3ccccn3)[C@H]21.
What is the InChIKey of (1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol?
The InChIKey is BDZAHMZZADQOJZ-YDJMWUALSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-25(2)33-23-19-13-20-16(15-30-31-20)14-26(19,3)17-8-10-27(4)18(22(17)24(23)34-25)9-11-28(27,32)21-7-5-6-12-29-21/h5-7,12,15,17-19,22-24,32H,8-11,13-14H2,1-4H3,(H,30,31)/t17-,18-,19+,22+,23+,24+,26+,27-,28+/m0/s1.
What are the key properties of (1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol?
(1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol has a molecular weight of 463.62 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11R,15R,16R,17S,20S,21S)-2,13,13,21-tetramethyl-20-pyridin-2-yl-12,14-dioxa-6,7-diazahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),5-dien-20-ol is sourced from PubChem (CID 155789826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).