(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one

C33H45N3O3 — CID 155791565

IUPAC(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
SMILESCc1nc([C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)no1
InChIInChI=1S/C33H45N3O3/c1-19-35-27(36-38-19)33-13-11-28(2,3)17-21(33)25-22(37)15-24-30(6)16-20-18-34-39-26(20)29(4,5)23(30)9-10-31(24,7)32(25,8)12-14-33/h15,18,21,23,25H,9-14,16-17H2,1-8H3/t21-,23-,25-,30-,31+,32+,33-/m0/s1
InChIKeyGXMCXTKCAPGDDG-YKEYHJQHSA-N
MW531.74 g/mol
LogP7.31
Rot. Bonds1

About (1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one

(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one (PubChem CID 155791565) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is (1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one.

Molecular Properties

Compound Name(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
PubChem CID155791565
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC Name(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
SMILESCc1nc([C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)no1
InChIInChI=1S/C33H45N3O3/c1-19-35-27(36-38-19)33-13-11-28(2,3)17-21(33)25-22(37)15-24-30(6)16-20-18-34-39-26(20)29(4,5)23(30)9-10-31(24,7)32(25,8)12-14-33/h15,18,21,23,25H,9-14,16-17H2,1-8H3/t21-,23-,25-,30-,31+,32+,33-/m0/s1
InChIKeyGXMCXTKCAPGDDG-YKEYHJQHSA-N
XLogP7.31
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one?
The IUPAC name of (1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one (CID 155791565) is (1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one.
What is the SMILES notation for (1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one?
The canonical SMILES for (1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one is Cc1nc([C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)no1.
What is the InChIKey of (1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one?
The InChIKey is GXMCXTKCAPGDDG-YKEYHJQHSA-N. The full InChI is InChI=1S/C33H45N3O3/c1-19-35-27(36-38-19)33-13-11-28(2,3)17-21(33)25-22(37)15-24-30(6)16-20-18-34-39-26(20)29(4,5)23(30)9-10-31(24,7)32(25,8)12-14-33/h15,18,21,23,25H,9-14,16-17H2,1-8H3/t21-,23-,25-,30-,31+,32+,33-/m0/s1.
What are the key properties of (1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one?
(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one has a molecular weight of 531.74 g/mol, XLogP of 7.31, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one is sourced from PubChem (CID 155791565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).